N-[1-[4-[(3-chlorophenyl)carbamoyl]-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

C27H28ClN5O3 — CID 167075435

IUPACN-[1-[4-[(3-chlorophenyl)carbamoyl]-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC(C(=O)Nc2cccc(Cl)c2)CC1C#N
InChIInChI=1S/C27H28ClN5O3/c1-16(2)10-24(32-26(35)23-12-17-6-3-4-9-22(17)31-23)27(36)33-15-18(11-21(33)14-29)25(34)30-20-8-5-7-19(28)13-20/h3-9,12-13,16,18,21,24,31H,10-11,15H2,1-2H3,(H,30,34)(H,32,35)
InChIKeyGZWXOJIDEXZILL-UHFFFAOYSA-N
MW506.01 g/mol
LogP4.35
Rot. Bonds7

About N-[1-[4-[(3-chlorophenyl)carbamoyl]-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

N-[1-[4-[(3-chlorophenyl)carbamoyl]-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 167075435) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is N-[1-[4-[(3-chlorophenyl)carbamoyl]-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[(3-chlorophenyl)carbamoyl]-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
PubChem CID167075435
Molecular FormulaC27H28ClN5O3
Molecular Weight506.01 g/mol
Exact Mass505.19
IUPAC NameN-[1-[4-[(3-chlorophenyl)carbamoyl]-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC(C(=O)Nc2cccc(Cl)c2)CC1C#N
InChIInChI=1S/C27H28ClN5O3/c1-16(2)10-24(32-26(35)23-12-17-6-3-4-9-22(17)31-23)27(36)33-15-18(11-21(33)14-29)25(34)30-20-8-5-7-19(28)13-20/h3-9,12-13,16,18,21,24,31H,10-11,15H2,1-2H3,(H,30,34)(H,32,35)
InChIKeyGZWXOJIDEXZILL-UHFFFAOYSA-N
XLogP4.35
TPSA118.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 167075625
N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 163373492
N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 163373573
N-[(2S)-4-methyl-1-oxo-1-[(1S,4R,5S)-1,4,6,6-tetramethyl-3-azabicyclo[3.1.0]hexan-3-yl]pentan-2-yl]-1H-indole-2-carboxamide
CID 170203857
N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 167203306
N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 167331638
N-[1-[2-cyano-4-[(2-fluorophenyl)carbamoyl]-4-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 167075761
N-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 170203889
5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 167075309
N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 166157022
N-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide
CID 167074952
N-[(1R)-1-cyanoethyl]-1H-indole-2-carboxamide
CID 95253875

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(3-chlorophenyl)carbamoyl]-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[1-[4-[(3-chlorophenyl)carbamoyl]-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (CID 167075435) is N-[1-[4-[(3-chlorophenyl)carbamoyl]-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[4-[(3-chlorophenyl)carbamoyl]-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[4-[(3-chlorophenyl)carbamoyl]-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is CC(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC(C(=O)Nc2cccc(Cl)c2)CC1C#N.
What is the InChIKey of N-[1-[4-[(3-chlorophenyl)carbamoyl]-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is GZWXOJIDEXZILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-16(2)10-24(32-26(35)23-12-17-6-3-4-9-22(17)31-23)27(36)33-15-18(11-21(33)14-29)25(34)30-20-8-5-7-19(28)13-20/h3-9,12-13,16,18,21,24,31H,10-11,15H2,1-2H3,(H,30,34)(H,32,35).
What are the key properties of N-[1-[4-[(3-chlorophenyl)carbamoyl]-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
N-[1-[4-[(3-chlorophenyl)carbamoyl]-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 506.01 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(3-chlorophenyl)carbamoyl]-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 167075435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).