1-[(4-aminophenyl)methyl]indole-4-carbonitrile

C16H13N3 — CID 107918478

IUPAC1-[(4-aminophenyl)methyl]indole-4-carbonitrile
SMILESN#Cc1cccc2c1ccn2Cc1ccc(N)cc1
InChIInChI=1S/C16H13N3/c17-10-13-2-1-3-16-15(13)8-9-19(16)11-12-4-6-14(18)7-5-12/h1-9H,11,18H2
InChIKeyHETQJKOULFKYPS-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.14
Rot. Bonds2

About 1-[(4-aminophenyl)methyl]indole-4-carbonitrile

1-[(4-aminophenyl)methyl]indole-4-carbonitrile (PubChem CID 107918478) has the molecular formula C16H13N3 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]indole-4-carbonitrile.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]indole-4-carbonitrile
PubChem CID107918478
Molecular FormulaC16H13N3
Molecular Weight247.30 g/mol
Exact Mass247.11
IUPAC Name1-[(4-aminophenyl)methyl]indole-4-carbonitrile
SMILESN#Cc1cccc2c1ccn2Cc1ccc(N)cc1
InChIInChI=1S/C16H13N3/c17-10-13-2-1-3-16-15(13)8-9-19(16)11-12-4-6-14(18)7-5-12/h1-9H,11,18H2
InChIKeyHETQJKOULFKYPS-UHFFFAOYSA-N
XLogP3.14
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(3-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918998
1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile
CID 107919238
1-(2-aminoethyl)indole-4-carbonitrile
CID 103846349
1-(cyanomethyl)indole-4-carbonitrile
CID 107919207
3-[(4-cyanoindol-1-yl)methyl]benzoic acid
CID 107918513
1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile
CID 107918956
1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile
CID 107919109
1-but-2-ynylindole-4-carbonitrile
CID 107919088
1-(4-aminobutyl)indole-4-carbonitrile
CID 107918909
1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbonitrile
CID 107919071
1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918981
2-(4-cyanoindol-1-yl)acetic acid
CID 28947083

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]indole-4-carbonitrile?
The IUPAC name of 1-[(4-aminophenyl)methyl]indole-4-carbonitrile (CID 107918478) is 1-[(4-aminophenyl)methyl]indole-4-carbonitrile.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]indole-4-carbonitrile?
The canonical SMILES for 1-[(4-aminophenyl)methyl]indole-4-carbonitrile is N#Cc1cccc2c1ccn2Cc1ccc(N)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]indole-4-carbonitrile?
The InChIKey is HETQJKOULFKYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3/c17-10-13-2-1-3-16-15(13)8-9-19(16)11-12-4-6-14(18)7-5-12/h1-9H,11,18H2.
What are the key properties of 1-[(4-aminophenyl)methyl]indole-4-carbonitrile?
1-[(4-aminophenyl)methyl]indole-4-carbonitrile has a molecular weight of 247.30 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]indole-4-carbonitrile is sourced from PubChem (CID 107918478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).