3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid

C35H34F2N4O3S — CID 123368813

About 3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid

3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid (PubChem CID 123368813) has the molecular formula C35H34F2N4O3S and a molecular weight of 628.75 g/mol. Its IUPAC name is 3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid
• PubChem CID: 123368813
• Molecular Formula: C35H34F2N4O3S
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.23
• IUPAC Name: 3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid
• SMILES: Cn1c(C2(NC(=O)c3ccc4c(C5CCC(F)(F)CC5)c(-c5ccsc5)n(C)c4c3)CCC2)nc2ccc(C=CC(=O)O)cc21
• InChI: InChI=1S/C35H34F2N4O3S/c1-40-27-19-23(6-7-25(27)30(31(40)24-12-17-45-20-24)22-10-15-35(36,37)16-11-22)32(44)39-34(13-3-14-34)33-38-26-8-4-21(5-9-29(42)43)18-28(26)41(33)2/h4-9,12,17-20,22H,3,10-11,13-16H2,1-2H3,(H,39,44)(H,42,43)
• InChIKey: MMWCKDCBPRETQJ-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 89.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid?

The IUPAC name of 3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid (CID 123368813) is 3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid.

What is the SMILES notation for 3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid?

The canonical SMILES for 3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid is Cn1c(C2(NC(=O)c3ccc4c(C5CCC(F)(F)CC5)c(-c5ccsc5)n(C)c4c3)CCC2)nc2ccc(C=CC(=O)O)cc21.

What is the InChIKey of 3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid?

The InChIKey is MMWCKDCBPRETQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N4O3S/c1-40-27-19-23(6-7-25(27)30(31(40)24-12-17-45-20-24)22-10-15-35(36,37)16-11-22)32(44)39-34(13-3-14-34)33-38-26-8-4-21(5-9-29(42)43)18-28(26)41(33)2/h4-9,12,17-20,22H,3,10-11,13-16H2,1-2H3,(H,39,44)(H,42,43).

What are the key properties of 3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid?

3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 628.75 g/mol, XLogP of 7.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 123368813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).