(E)-3-[4-[[2-[[3-cyclohexyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C35H38N4O5 — CID 54584742

About (E)-3-[4-[[2-[[3-cyclohexyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[[3-cyclohexyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54584742) has the molecular formula C35H38N4O5 and a molecular weight of 594.71 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[3-cyclohexyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[2-[[3-cyclohexyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 54584742
• Molecular Formula: C35H38N4O5
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.28
• IUPAC Name: (E)-3-[4-[[2-[[3-cyclohexyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
• SMILES: COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(/C=C/C(=O)O)cc4)cc3n2C)cn1
• InChI: InChI=1S/C35H38N4O5/c1-35(2,34(43)37-26-15-10-22(11-16-26)12-19-30(40)41)38-33(42)24-13-17-27-28(20-24)39(3)32(25-14-18-29(44-4)36-21-25)31(27)23-8-6-5-7-9-23/h10-21,23H,5-9H2,1-4H3,(H,37,43)(H,38,42)(H,40,41)/b19-12+
• InChIKey: MLPYADLGFIIBOJ-XDHOZWIPSA-N
• XLogP: 6.54
• TPSA: 122.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
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 (E)-3-[4-[[2-[[3-cyclohexyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[2-[[3-cyclohexyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 54584742) is (E)-3-[4-[[2-[[3-cyclohexyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[2-[[3-cyclohexyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[2-[[3-cyclohexyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(/C=C/C(=O)O)cc4)cc3n2C)cn1.

What is the InChIKey of (E)-3-[4-[[2-[[3-cyclohexyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is MLPYADLGFIIBOJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C35H38N4O5/c1-35(2,34(43)37-26-15-10-22(11-16-26)12-19-30(40)41)38-33(42)24-13-17-27-28(20-24)39(3)32(25-14-18-29(44-4)36-21-25)31(27)23-8-6-5-7-9-23/h10-21,23H,5-9H2,1-4H3,(H,37,43)(H,38,42)(H,40,41)/b19-12+.

What are the key properties of (E)-3-[4-[[2-[[3-cyclohexyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[4-[[2-[[3-cyclohexyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 594.71 g/mol, XLogP of 6.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[2-[[3-cyclohexyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54584742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).