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

C35H36N4O5 — CID 71455676

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

(E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71455676) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 71455676
• Molecular Formula: C35H36N4O5
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.27
• IUPAC Name: (E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
• SMILES: COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCC4)cc3n2C)cn1
• InChI: InChI=1S/C35H36N4O5/c1-39-28-20-24(11-15-27(28)31(23-6-3-4-7-23)32(39)25-12-16-29(44-2)36-21-25)33(42)38-35(18-5-19-35)34(43)37-26-13-8-22(9-14-26)10-17-30(40)41/h8-17,20-21,23H,3-7,18-19H2,1-2H3,(H,37,43)(H,38,42)(H,40,41)/b17-10+
• InChIKey: ZZYHXFCSTOMZNZ-LICLKQGHSA-N
• XLogP: 6.30
• 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	592.70
LogP ≤ 5	6.30
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-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 71455676) is (E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCC4)cc3n2C)cn1.

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

The InChIKey is ZZYHXFCSTOMZNZ-LICLKQGHSA-N. The full InChI is InChI=1S/C35H36N4O5/c1-39-28-20-24(11-15-27(28)31(23-6-3-4-7-23)32(39)25-12-16-29(44-2)36-21-25)33(42)38-35(18-5-19-35)34(43)37-26-13-8-22(9-14-26)10-17-30(40)41/h8-17,20-21,23H,3-7,18-19H2,1-2H3,(H,37,43)(H,38,42)(H,40,41)/b17-10+.

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

(E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 592.70 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71455676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).