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

C23H28ClN5O3 — CID 166611602

About 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

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 (PubChem CID 166611602) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166611602
• Molecular Formula: C23H28ClN5O3
• Molecular Weight: 457.96 g/mol
• Exact Mass: 457.19
• IUPAC Name: 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
• SMILES: CC(C)(C)C[C@H](NC(=O)c1cc2cccc(Cl)c2[nH]1)C(=O)N[C@H](C#N)CC1CCNC1=O
• InChI: InChI=1S/C23H28ClN5O3/c1-23(2,3)11-18(22(32)27-15(12-25)9-14-7-8-26-20(14)30)29-21(31)17-10-13-5-4-6-16(24)19(13)28-17/h4-6,10,14-15,18,28H,7-9,11H2,1-3H3,(H,26,30)(H,27,32)(H,29,31)/t14?,15-,18-/m0/s1
• InChIKey: PMIGMAKHNBCGBZ-UFFKYAFASA-N
• XLogP: 2.89
• TPSA: 126.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.96
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)C[C@H](NC(=O)c1cc2cccc(Cl)c2[nH]1)C(=O)N[C@H](C#N)CC1CCNC1=O.

What is the InChIKey of 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?

The InChIKey is PMIGMAKHNBCGBZ-UFFKYAFASA-N. The full InChI is InChI=1S/C23H28ClN5O3/c1-23(2,3)11-18(22(32)27-15(12-25)9-14-7-8-26-20(14)30)29-21(31)17-10-13-5-4-6-16(24)19(13)28-17/h4-6,10,14-15,18,28H,7-9,11H2,1-3H3,(H,26,30)(H,27,32)(H,29,31)/t14?,15-,18-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 457.96 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166611602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).