(2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide

C24H29ClN4O3 — CID 167626525

IUPAC(2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](CC(=O)c1cc2cccc(Cl)c2[nH]1)C(=O)N[C@H](C#N)CC1CCNC1=O
InChIInChI=1S/C24H29ClN4O3/c1-24(2,3)12-16(23(32)28-17(13-26)9-15-7-8-27-22(15)31)11-20(30)19-10-14-5-4-6-18(25)21(14)29-19/h4-6,10,15-17,29H,7-9,11-12H2,1-3H3,(H,27,31)(H,28,32)/t15?,16-,17-/m0/s1
InChIKeyNEHDHAJPEAQNHA-BSOSBYQFSA-N
MW456.97 g/mol
LogP3.98
Rot. Bonds8

About (2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide

(2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide (PubChem CID 167626525) has the molecular formula C24H29ClN4O3 and a molecular weight of 456.97 g/mol. Its IUPAC name is (2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide.

Molecular Properties

Compound Name(2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide
PubChem CID167626525
Molecular FormulaC24H29ClN4O3
Molecular Weight456.97 g/mol
Exact Mass456.19
IUPAC Name(2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](CC(=O)c1cc2cccc(Cl)c2[nH]1)C(=O)N[C@H](C#N)CC1CCNC1=O
InChIInChI=1S/C24H29ClN4O3/c1-24(2,3)12-16(23(32)28-17(13-26)9-15-7-8-27-22(15)31)11-20(30)19-10-14-5-4-6-18(25)21(14)29-19/h4-6,10,15-17,29H,7-9,11-12H2,1-3H3,(H,27,31)(H,28,32)/t15?,16-,17-/m0/s1
InChIKeyNEHDHAJPEAQNHA-BSOSBYQFSA-N
XLogP3.98
TPSA114.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide with MolForge

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Related Compounds

(2R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[2-(6,7-dichloro-1H-indol-2-yl)-2-oxoethyl]-4,4-dimethylpentanamide
CID 163616314
7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 166611602
(2R)-2-[2-(6-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethylpentanamide
CID 163870441
(2R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[2-(6-methyl-1H-indol-2-yl)-2-oxoethyl]pentanamide
CID 163996013
6,7-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 163627553
(2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide
CID 167076982
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-propan-2-yl-1H-indole-2-carboxamide
CID 163283403
(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide
CID 163485989
(2R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[2-(4-methoxy-7-methyl-1H-indol-2-yl)-2-oxoethyl]-4,4-dimethylpentanamide
CID 163727095
7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide
CID 170026515
N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-fluoro-1H-indole-2-carboxamide
CID 166840578
6-chloro-N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 166749612

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide?
The IUPAC name of (2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide (CID 167626525) is (2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide.
What is the SMILES notation for (2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide?
The canonical SMILES for (2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide is CC(C)(C)C[C@H](CC(=O)c1cc2cccc(Cl)c2[nH]1)C(=O)N[C@H](C#N)CC1CCNC1=O.
What is the InChIKey of (2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide?
The InChIKey is NEHDHAJPEAQNHA-BSOSBYQFSA-N. The full InChI is InChI=1S/C24H29ClN4O3/c1-24(2,3)12-16(23(32)28-17(13-26)9-15-7-8-27-22(15)31)11-20(30)19-10-14-5-4-6-18(25)21(14)29-19/h4-6,10,15-17,29H,7-9,11-12H2,1-3H3,(H,27,31)(H,28,32)/t15?,16-,17-/m0/s1.
What are the key properties of (2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide?
(2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide has a molecular weight of 456.97 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide is sourced from PubChem (CID 167626525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).