4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylbenzamide

C29H25ClN6O2 — CID 118022832

IUPAC4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylbenzamide
SMILESN#CCCCn1c(Cn2c(=O)n(-c3ccc(C(=O)NC4CC4)cc3)c3ccncc32)cc2cc(Cl)ccc21
InChIInChI=1S/C29H25ClN6O2/c30-21-5-10-25-20(15-21)16-24(34(25)14-2-1-12-31)18-35-27-17-32-13-11-26(27)36(29(35)38)23-8-3-19(4-9-23)28(37)33-22-6-7-22/h3-5,8-11,13,15-17,22H,1-2,6-7,14,18H2,(H,33,37)
InChIKeyAYPCLAOKPJWOEY-UHFFFAOYSA-N
MW525.01 g/mol
LogP5.04
Rot. Bonds8

About 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylbenzamide

4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylbenzamide (PubChem CID 118022832) has the molecular formula C29H25ClN6O2 and a molecular weight of 525.01 g/mol. Its IUPAC name is 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylbenzamide
PubChem CID118022832
Molecular FormulaC29H25ClN6O2
Molecular Weight525.01 g/mol
Exact Mass524.17
IUPAC Name4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylbenzamide
SMILESN#CCCCn1c(Cn2c(=O)n(-c3ccc(C(=O)NC4CC4)cc3)c3ccncc32)cc2cc(Cl)ccc21
InChIInChI=1S/C29H25ClN6O2/c30-21-5-10-25-20(15-21)16-24(34(25)14-2-1-12-31)18-35-27-17-32-13-11-26(27)36(29(35)38)23-8-3-19(4-9-23)28(37)33-22-6-7-22/h3-5,8-11,13,15-17,22H,1-2,6-7,14,18H2,(H,33,37)
InChIKeyAYPCLAOKPJWOEY-UHFFFAOYSA-N
XLogP5.04
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.01
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[[5-Chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]benzoic acid
CID 90026279
4-[5-Chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]indol-1-yl]butanenitrile
CID 156010486
4-[5-Chloro-2-[[1-(4-methylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile
CID 118023272
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025416
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-chlorophenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 130301808
5-Chloro-1H-indole-2-carboxylic acid [(methyl-pyridin-3-yl-carbamoyl)-methyl]-amide
CID 44389127
4-[5-Chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]indol-1-yl]butanamide
CID 156012511
N-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethylindol-5-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 162659514
(2S,4R)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 57519906
(2S,4R)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 57519999
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]piperidine-1,2-dicarboxamide
CID 57520455
(2S,4R)-1-N-(1-carbamoylindol-3-yl)-2-N-[(1S)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 57520662

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylbenzamide (CID 118022832) is 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylbenzamide is N#CCCCn1c(Cn2c(=O)n(-c3ccc(C(=O)NC4CC4)cc3)c3ccncc32)cc2cc(Cl)ccc21.
What is the InChIKey of 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylbenzamide?
The InChIKey is AYPCLAOKPJWOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O2/c30-21-5-10-25-20(15-21)16-24(34(25)14-2-1-12-31)18-35-27-17-32-13-11-26(27)36(29(35)38)23-8-3-19(4-9-23)28(37)33-22-6-7-22/h3-5,8-11,13,15-17,22H,1-2,6-7,14,18H2,(H,33,37).
What are the key properties of 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylbenzamide?
4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylbenzamide has a molecular weight of 525.01 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 118022832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).