3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

C39H42N4O7 — CID 66931691

About 3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 66931691) has the molecular formula C39H42N4O7 and a molecular weight of 678.79 g/mol. Its IUPAC name is 3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 66931691
• Molecular Formula: C39H42N4O7
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.31
• IUPAC Name: 3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
• SMILES: O=C(O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c(-c5ccoc5)n(CC(=O)N5CCOCC5)c4c3)CCC2)cc1
• InChI: InChI=1S/C39H42N4O7/c44-33(42-18-21-49-22-19-42)24-43-32-23-28(10-13-31(32)35(27-5-2-1-3-6-27)36(43)29-15-20-50-25-29)37(47)41-39(16-4-17-39)38(48)40-30-11-7-26(8-12-30)9-14-34(45)46/h7-15,20,23,25,27H,1-6,16-19,21-22,24H2,(H,40,48)(H,41,47)(H,45,46)
• InChIKey: YVBYGAJAKLEYPU-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 143.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 66931691) is 3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c(-c5ccoc5)n(CC(=O)N5CCOCC5)c4c3)CCC2)cc1.

What is the InChIKey of 3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is YVBYGAJAKLEYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O7/c44-33(42-18-21-49-22-19-42)24-43-32-23-28(10-13-31(32)35(27-5-2-1-3-6-27)36(43)29-15-20-50-25-29)37(47)41-39(16-4-17-39)38(48)40-30-11-7-26(8-12-30)9-14-34(45)46/h7-15,20,23,25,27H,1-6,16-19,21-22,24H2,(H,40,48)(H,41,47)(H,45,46).

What are the key properties of 3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?

3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 678.79 g/mol, XLogP of 6.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66931691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).