N-[1-[[1-cyano-1-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C29H38N8O4 — CID 161301437

About N-[1-[[1-cyano-1-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[1-[[1-cyano-1-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 161301437) has the molecular formula C29H38N8O4 and a molecular weight of 562.68 g/mol. Its IUPAC name is N-[1-[[1-cyano-1-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-cyano-1-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 161301437
• Molecular Formula: C29H38N8O4
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.30
• IUPAC Name: N-[1-[[1-cyano-1-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3=O)C(C#N)NCc3cnc(C)[nH]3)cc12
• InChI: InChI=1S/C29H38N8O4/c1-16(2)10-23(37-29(40)24-12-20-21(35-24)6-5-7-26(20)41-4)28(39)36-22(11-18-8-9-31-27(18)38)25(13-30)33-15-19-14-32-17(3)34-19/h5-7,12,14,16,18,22-23,25,33,35H,8-11,15H2,1-4H3,(H,31,38)(H,32,34)(H,36,39)(H,37,40)
• InChIKey: VHRBYPFLEAILLQ-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 176.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-cyano-1-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[1-[[1-cyano-1-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 161301437) is N-[1-[[1-cyano-1-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[1-[[1-cyano-1-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[1-[[1-cyano-1-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3=O)C(C#N)NCc3cnc(C)[nH]3)cc12.

What is the InChIKey of N-[1-[[1-cyano-1-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is VHRBYPFLEAILLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O4/c1-16(2)10-23(37-29(40)24-12-20-21(35-24)6-5-7-26(20)41-4)28(39)36-22(11-18-8-9-31-27(18)38)25(13-30)33-15-19-14-32-17(3)34-19/h5-7,12,14,16,18,22-23,25,33,35H,8-11,15H2,1-4H3,(H,31,38)(H,32,34)(H,36,39)(H,37,40).

What are the key properties of N-[1-[[1-cyano-1-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[1-[[1-cyano-1-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 562.68 g/mol, XLogP of 2.05, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-cyano-1-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 161301437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).