4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide

C32H38N4O5S — CID 69357972

About 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide (PubChem CID 69357972) has the molecular formula C32H38N4O5S and a molecular weight of 590.75 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide.

Molecular Properties

• Compound Name: 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide
• PubChem CID: 69357972
• Molecular Formula: C32H38N4O5S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.26
• IUPAC Name: 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide
• SMILES: CCn1ccc2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(OC)c3)cc21
• InChI: InChI=1S/C32H38N4O5S/c1-3-35-15-13-27-29(35)19-25(20-30(27)36-14-8-16-42(36,39)40)32(38)34-28(18-23-9-5-4-6-10-23)31(37)22-33-21-24-11-7-12-26(17-24)41-2/h4-7,9-13,15,17,19-20,28,31,33,37H,3,8,14,16,18,21-22H2,1-2H3,(H,34,38)/t28-,31+/m0/s1
• InChIKey: JUKZQWSVYHGEFO-QCENPCRXSA-N
• XLogP: 3.70
• TPSA: 112.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide?

The IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide (CID 69357972) is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide.

What is the SMILES notation for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide?

The canonical SMILES for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide is CCn1ccc2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(OC)c3)cc21.

What is the InChIKey of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide?

The InChIKey is JUKZQWSVYHGEFO-QCENPCRXSA-N. The full InChI is InChI=1S/C32H38N4O5S/c1-3-35-15-13-27-29(35)19-25(20-30(27)36-14-8-16-42(36,39)40)32(38)34-28(18-23-9-5-4-6-10-23)31(37)22-33-21-24-11-7-12-26(17-24)41-2/h4-7,9-13,15,17,19-20,28,31,33,37H,3,8,14,16,18,21-22H2,1-2H3,(H,34,38)/t28-,31+/m0/s1.

What are the key properties of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide?

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide has a molecular weight of 590.75 g/mol, XLogP of 3.70, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide is sourced from PubChem (CID 69357972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).