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22014-99-9 molecular structure
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1-butyl-1H-indole

ChemBase ID: 163448
Molecular Formular: C12H15N
Molecular Mass: 173.2542
Monoisotopic Mass: 173.12044949
SMILES and InChIs

SMILES:
c1ccc2c(c1)ccn2CCCC
Canonical SMILES:
CCCCn1ccc2c1cccc2
InChI:
InChI=1S/C12H15N/c1-2-3-9-13-10-8-11-6-4-5-7-12(11)13/h4-8,10H,2-3,9H2,1H3
InChIKey:
PSGFPTUMYLIVDX-UHFFFAOYSA-N

Cite this record

CBID:163448 http://www.chembase.cn/molecule-163448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-butyl-1H-indole
IUPAC Traditional name
1-butylindole
Synonyms
1-Butyl-1H-indole
1-Butyl-indole
1-Butylindole
1-n-Butylindole
N-Butylindole
CAS Number
22014-99-9
PubChem SID
162257583
PubChem CID
11148010

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B692380 external link Add to cart
PubChem 11148010 external link
Data Source Data ID Price
TRC
B692380 external link Add to cart Please log in.
Data Source Data ID
PubChem 11148010 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.619583  LogD (pH = 7.4) 3.619583 
Log P 3.619583  Molar Refractivity 55.9148 cm3
Polarizability 22.957687 Å3 Polar Surface Area 4.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B692380 external link
Indole derivative with bactericidal activity.

REFERENCES

REFERENCES

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  • • Whitehead, C. et al.: J. Med. Chem. 17, 1298 (1974)
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PATENTS

PATENTS

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INTERNET

INTERNET

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