3-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C29H28N6 — CID 142474932

IUPAC3-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1c(-c2ccc3c(cnn3C)c2)ncc2c1ccn2CC1CCNCC1
InChIInChI=1S/C29H28N6/c1-19-13-21(15-30)3-5-24(19)28-25-9-12-35(18-20-7-10-31-11-8-20)27(25)17-32-29(28)22-4-6-26-23(14-22)16-33-34(26)2/h3-6,9,12-14,16-17,20,31H,7-8,10-11,18H2,1-2H3
InChIKeyKIUWPJWRKRNSIV-UHFFFAOYSA-N
MW460.59 g/mol
LogP5.44
Rot. Bonds4

About 3-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

3-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474932) has the molecular formula C29H28N6 and a molecular weight of 460.59 g/mol. Its IUPAC name is 3-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474932
Molecular FormulaC29H28N6
Molecular Weight460.59 g/mol
Exact Mass460.24
IUPAC Name3-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1c(-c2ccc3c(cnn3C)c2)ncc2c1ccn2CC1CCNCC1
InChIInChI=1S/C29H28N6/c1-19-13-21(15-30)3-5-24(19)28-25-9-12-35(18-20-7-10-31-11-8-20)27(25)17-32-29(28)22-4-6-26-23(14-22)16-33-34(26)2/h3-6,9,12-14,16-17,20,31H,7-8,10-11,18H2,1-2H3
InChIKeyKIUWPJWRKRNSIV-UHFFFAOYSA-N
XLogP5.44
TPSA71.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-((4-(aminomethyl)piperidin-1-yl)methyl)-1H-indol-2-yl)-1H-indazole-6-carbonitrile
CID 135525556
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CID 71253727
N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine
CID 142509033
N-[(2S)-2-amino-3-phenylpropyl]-5-(3-methyl-1H-indazol-5-yl)pyridin-3-amine
CID 23647013
3-[4-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 11775354
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)indole
CID 71508640
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-3-yl)indole
CID 71508713
7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine
CID 164610927
7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(2-methylphenyl)-4-pyridinyl]quinolin-4-amine
CID 164618451
3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1H-indole-5-carbonitrile
CID 9845202
3-{(1,4-cis)-4-[4-(1H-Indol-4-yl)-piperazin-1-yl]-cyclohexyl}-1-propyl-1H-indole-5-carbonitrile
CID 10183387
3-{(1,4-cis)-4-[4-(1H-Indol-4-yl)-piperazin-1-yl]-cyclohexyl}-1-isopropyl-1H-indole-5-carbonitrile
CID 10226822

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474932) is 3-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is Cc1cc(C#N)ccc1-c1c(-c2ccc3c(cnn3C)c2)ncc2c1ccn2CC1CCNCC1.
What is the InChIKey of 3-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is KIUWPJWRKRNSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6/c1-19-13-21(15-30)3-5-24(19)28-25-9-12-35(18-20-7-10-31-11-8-20)27(25)17-32-29(28)22-4-6-26-23(14-22)16-33-34(26)2/h3-6,9,12-14,16-17,20,31H,7-8,10-11,18H2,1-2H3.
What are the key properties of 3-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
3-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 460.59 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).