N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-3-methyl-2-oxo-1H-indol-3-yl]ethyl]amino]-4-cyclopropyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C29H31N5O4 — CID 170027766

About N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-3-methyl-2-oxo-1H-indol-3-yl]ethyl]amino]-4-cyclopropyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-3-methyl-2-oxo-1H-indol-3-yl]ethyl]amino]-4-cyclopropyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 170027766) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-3-methyl-2-oxo-1H-indol-3-yl]ethyl]amino]-4-cyclopropyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-3-methyl-2-oxo-1H-indol-3-yl]ethyl]amino]-4-cyclopropyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 170027766
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-3-methyl-2-oxo-1H-indol-3-yl]ethyl]amino]-4-cyclopropyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CCC3CC3)C(=O)N[C@H](C#N)C[C@@]3(C)C(=O)Nc4ccccc43)cc12
• InChI: InChI=1S/C29H31N5O4/c1-29(20-6-3-4-7-22(20)34-28(29)37)15-18(16-30)31-26(35)23(13-12-17-10-11-17)33-27(36)24-14-19-21(32-24)8-5-9-25(19)38-2/h3-9,14,17-18,23,32H,10-13,15H2,1-2H3,(H,31,35)(H,33,36)(H,34,37)/t18-,23-,29+/m0/s1
• InChIKey: GBFPGXOUKPLILC-CHNWYSDESA-N
• XLogP: 3.77
• TPSA: 136.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-3-methyl-2-oxo-1H-indol-3-yl]ethyl]amino]-4-cyclopropyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-3-methyl-2-oxo-1H-indol-3-yl]ethyl]amino]-4-cyclopropyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 170027766) is N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-3-methyl-2-oxo-1H-indol-3-yl]ethyl]amino]-4-cyclopropyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-3-methyl-2-oxo-1H-indol-3-yl]ethyl]amino]-4-cyclopropyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-3-methyl-2-oxo-1H-indol-3-yl]ethyl]amino]-4-cyclopropyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CCC3CC3)C(=O)N[C@H](C#N)C[C@@]3(C)C(=O)Nc4ccccc43)cc12.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-3-methyl-2-oxo-1H-indol-3-yl]ethyl]amino]-4-cyclopropyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is GBFPGXOUKPLILC-CHNWYSDESA-N. The full InChI is InChI=1S/C29H31N5O4/c1-29(20-6-3-4-7-22(20)34-28(29)37)15-18(16-30)31-26(35)23(13-12-17-10-11-17)33-27(36)24-14-19-21(32-24)8-5-9-25(19)38-2/h3-9,14,17-18,23,32H,10-13,15H2,1-2H3,(H,31,35)(H,33,36)(H,34,37)/t18-,23-,29+/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-3-methyl-2-oxo-1H-indol-3-yl]ethyl]amino]-4-cyclopropyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-3-methyl-2-oxo-1H-indol-3-yl]ethyl]amino]-4-cyclopropyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.77, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-3-methyl-2-oxo-1H-indol-3-yl]ethyl]amino]-4-cyclopropyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 170027766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).