3-(5-amino-4-chloro-3-pyridinyl)-1-(4-aminocyclohexyl)-6-methylindole-5-carbonitrile

C21H22ClN5 — CID 137422783

IUPAC3-(5-amino-4-chloro-3-pyridinyl)-1-(4-aminocyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1Cl)cn2C1CCC(N)CC1
InChIInChI=1S/C21H22ClN5/c1-12-6-20-16(7-13(12)8-23)18(17-9-26-10-19(25)21(17)22)11-27(20)15-4-2-14(24)3-5-15/h6-7,9-11,14-15H,2-5,24-25H2,1H3
InChIKeyULMPKSOFSCHWJC-UHFFFAOYSA-N
MW379.90 g/mol
LogP4.56
Rot. Bonds2

About 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-aminocyclohexyl)-6-methylindole-5-carbonitrile

3-(5-amino-4-chloro-3-pyridinyl)-1-(4-aminocyclohexyl)-6-methylindole-5-carbonitrile (PubChem CID 137422783) has the molecular formula C21H22ClN5 and a molecular weight of 379.90 g/mol. Its IUPAC name is 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-aminocyclohexyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(5-amino-4-chloro-3-pyridinyl)-1-(4-aminocyclohexyl)-6-methylindole-5-carbonitrile
PubChem CID137422783
Molecular FormulaC21H22ClN5
Molecular Weight379.90 g/mol
Exact Mass379.16
IUPAC Name3-(5-amino-4-chloro-3-pyridinyl)-1-(4-aminocyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1Cl)cn2C1CCC(N)CC1
InChIInChI=1S/C21H22ClN5/c1-12-6-20-16(7-13(12)8-23)18(17-9-26-10-19(25)21(17)22)11-27(20)15-4-2-14(24)3-5-15/h6-7,9-11,14-15H,2-5,24-25H2,1H3
InChIKeyULMPKSOFSCHWJC-UHFFFAOYSA-N
XLogP4.56
TPSA93.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.90
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carbonitrile
CID 11279810
3-{4-[4-(4-Cyano-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 9929930
3-[4-(4-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-indole-5-carbonitrile
CID 10641637
3-(4-Phenyl-piperazin-1-ylmethyl)-1H-indole-5-carbonitrile
CID 10663221
3-[4-(2-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-indole-5-carbonitrile
CID 10665598
3-(1H-indol-4-yl)-5-(pyridin-3-ylamino)-benzonitrile
CID 15602891
4-(4,7-dimethyl-1H-indol-5-ylamino)-5-styrylnicotinonitrile
CID 45485067
4-(1,4-dimethyl-1H-indol-5-ylamino)-5-styrylnicotinonitrile
CID 45485082
5-(4-((dimethylamino)methyl)phenyl)-4-(4-methyl-1H-indol-5-ylamino)nicotinonitrile
CID 45487570
5-(3-((dimethylamino)methyl)phenyl)-4-(4-methyl-1H-indol-5-ylamino)nicotinonitrile
CID 45487571
4-(4-methyl-1H-indol-5-ylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)nicotinonitrile
CID 45487595
4-(4-methyl-1H-indol-5-ylamino)-5-(3-((4-methylpiperazin-1-yl)methyl)phenyl)nicotinonitrile
CID 45487596

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-aminocyclohexyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-aminocyclohexyl)-6-methylindole-5-carbonitrile (CID 137422783) is 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-aminocyclohexyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-aminocyclohexyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-aminocyclohexyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cncc(N)c1Cl)cn2C1CCC(N)CC1.
What is the InChIKey of 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-aminocyclohexyl)-6-methylindole-5-carbonitrile?
The InChIKey is ULMPKSOFSCHWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5/c1-12-6-20-16(7-13(12)8-23)18(17-9-26-10-19(25)21(17)22)11-27(20)15-4-2-14(24)3-5-15/h6-7,9-11,14-15H,2-5,24-25H2,1H3.
What are the key properties of 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-aminocyclohexyl)-6-methylindole-5-carbonitrile?
3-(5-amino-4-chloro-3-pyridinyl)-1-(4-aminocyclohexyl)-6-methylindole-5-carbonitrile has a molecular weight of 379.90 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-aminocyclohexyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137422783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).