N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide

C25H25N5O4 — CID 162778326

About N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide

N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 162778326) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 162778326
• Molecular Formula: C25H25N5O4
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.19
• IUPAC Name: N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N[C@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)c3ccccc3)cc12
• InChI: InChI=1S/C25H25N5O4/c1-34-21-9-5-8-19-18(21)13-20(29-19)24(32)30-22(15-6-3-2-4-7-15)25(33)28-17(14-26)12-16-10-11-27-23(16)31/h2-9,13,16-17,22,29H,10-12H2,1H3,(H,27,31)(H,28,33)(H,30,32)/t16-,17-,22-/m0/s1
• InChIKey: ZCPZYIJSXUYFLH-HOIFWPIMSA-N
• XLogP: 2.18
• TPSA: 136.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide (CID 162778326) is N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)c3ccccc3)cc12.

What is the InChIKey of N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is ZCPZYIJSXUYFLH-HOIFWPIMSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-34-21-9-5-8-19-18(21)13-20(29-19)24(32)30-22(15-6-3-2-4-7-15)25(33)28-17(14-26)12-16-10-11-27-23(16)31/h2-9,13,16-17,22,29H,10-12H2,1H3,(H,27,31)(H,28,33)(H,30,32)/t16-,17-,22-/m0/s1.

What are the key properties of N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide?

N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 2.18, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 162778326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).