N-[1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-4-methoxy-1H-indole-2-carboxamide

C29H32N4O5 — CID 163373681

About N-[1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-4-methoxy-1H-indole-2-carboxamide

N-[1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 163373681) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 163373681
• Molecular Formula: C29H32N4O5
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.24
• IUPAC Name: N-[1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)NC3(C(=O)N4C[C@]5(C[C@H]4CO)C(=O)Nc4ccccc45)CC3C(C)C)cc12
• InChI: InChI=1S/C29H32N4O5/c1-16(2)20-13-29(20,32-25(35)23-11-18-21(30-23)9-6-10-24(18)38-3)27(37)33-15-28(12-17(33)14-34)19-7-4-5-8-22(19)31-26(28)36/h4-11,16-17,20,30,34H,12-15H2,1-3H3,(H,31,36)(H,32,35)/t17-,20?,28-,29?/m0/s1
• InChIKey: PEBXRJSYQZUDPB-WGHWKWIOSA-N
• XLogP: 2.80
• TPSA: 123.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-4-methoxy-1H-indole-2-carboxamide (CID 163373681) is N-[1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)NC3(C(=O)N4C[C@]5(C[C@H]4CO)C(=O)Nc4ccccc45)CC3C(C)C)cc12.

What is the InChIKey of N-[1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is PEBXRJSYQZUDPB-WGHWKWIOSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-16(2)20-13-29(20,32-25(35)23-11-18-21(30-23)9-6-10-24(18)38-3)27(37)33-15-28(12-17(33)14-34)19-7-4-5-8-22(19)31-26(28)36/h4-11,16-17,20,30,34H,12-15H2,1-3H3,(H,31,36)(H,32,35)/t17-,20?,28-,29?/m0/s1.

What are the key properties of N-[1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-4-methoxy-1H-indole-2-carboxamide?

N-[1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 163373681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).