N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide

C32H44N6O5S — CID 58493941

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide (PubChem CID 58493941) has the molecular formula C32H44N6O5S and a molecular weight of 624.81 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide
• PubChem CID: 58493941
• Molecular Formula: C32H44N6O5S
• Molecular Weight: 624.81 g/mol
• Exact Mass: 624.31
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide
• SMILES: COc1c(NC(=O)c2cc3cccc(CN4CCN(C(=O)[C@H]5CCNC5)CC4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C32H44N6O5S/c1-32(2,3)24-17-25(29(43-5)26(18-24)35-44(6,41)42)34-30(39)27-16-21-8-7-9-23(28(21)36(27)4)20-37-12-14-38(15-13-37)31(40)22-10-11-33-19-22/h7-9,16-18,22,33,35H,10-15,19-20H2,1-6H3,(H,34,39)/t22-/m0/s1
• InChIKey: JMKVFYOMDDHXOL-QFIPXVFZSA-N
• XLogP: 3.36
• TPSA: 125.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.81
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide?

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide (CID 58493941) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide.

What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(CN4CCN(C(=O)[C@H]5CCNC5)CC4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide?

The InChIKey is JMKVFYOMDDHXOL-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H44N6O5S/c1-32(2,3)24-17-25(29(43-5)26(18-24)35-44(6,41)42)34-30(39)27-16-21-8-7-9-23(28(21)36(27)4)20-37-12-14-38(15-13-37)31(40)22-10-11-33-19-22/h7-9,16-18,22,33,35H,10-15,19-20H2,1-6H3,(H,34,39)/t22-/m0/s1.

What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide?

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide has a molecular weight of 624.81 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide is sourced from PubChem (CID 58493941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).