3-[4-[[1-[[2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

C40H43ClN4O5 — CID 68505531

About 3-[4-[[1-[[2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

3-[4-[[1-[[2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 68505531) has the molecular formula C40H43ClN4O5 and a molecular weight of 695.26 g/mol. Its IUPAC name is 3-[4-[[1-[[2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[[1-[[2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 68505531
• Molecular Formula: C40H43ClN4O5
• Molecular Weight: 695.26 g/mol
• Exact Mass: 694.29
• IUPAC Name: 3-[4-[[1-[[2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
• SMILES: CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCCC3)cc21
• InChI: InChI=1S/C40H43ClN4O5/c1-44(2)34(46)25-45-33-24-29(15-20-32(33)36(27-8-4-3-5-9-27)37(45)28-13-16-30(41)17-14-28)38(49)43-40(22-6-7-23-40)39(50)42-31-18-10-26(11-19-31)12-21-35(47)48/h10-21,24,27H,3-9,22-23,25H2,1-2H3,(H,42,50)(H,43,49)(H,47,48)
• InChIKey: VPYMAOFWPIPIFA-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 120.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.26
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[[1-[[2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 68505531) is 3-[4-[[1-[[2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[[1-[[2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[[1-[[2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCCC3)cc21.

What is the InChIKey of 3-[4-[[1-[[2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is VPYMAOFWPIPIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43ClN4O5/c1-44(2)34(46)25-45-33-24-29(15-20-32(33)36(27-8-4-3-5-9-27)37(45)28-13-16-30(41)17-14-28)38(49)43-40(22-6-7-23-40)39(50)42-31-18-10-26(11-19-31)12-21-35(47)48/h10-21,24,27H,3-9,22-23,25H2,1-2H3,(H,42,50)(H,43,49)(H,47,48).

What are the key properties of 3-[4-[[1-[[2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

3-[4-[[1-[[2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 695.26 g/mol, XLogP of 7.88, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-[[2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68505531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).