(E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

C34H36ClN5O5 — CID 118720976

About (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

(E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (PubChem CID 118720976) has the molecular formula C34H36ClN5O5 and a molecular weight of 630.15 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
• PubChem CID: 118720976
• Molecular Formula: C34H36ClN5O5
• Molecular Weight: 630.15 g/mol
• Exact Mass: 629.24
• IUPAC Name: (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
• SMILES: CCOc1cc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)ccc1/C=C/C(=O)O
• InChI: InChI=1S/C34H36ClN5O5/c1-5-45-27-17-24(13-10-20(27)12-15-28(41)42)38-33(44)34(2,3)39-32(43)22-11-14-25-26(16-22)40(4)30(29(25)21-8-6-7-9-21)31-36-18-23(35)19-37-31/h10-19,21H,5-9H2,1-4H3,(H,38,44)(H,39,43)(H,41,42)/b15-12+
• InChIKey: ZODHOWYHMJOSMM-NTCAYCPXSA-N
• XLogP: 6.59
• TPSA: 135.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.15
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (CID 118720976) is (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)ccc1/C=C/C(=O)O.

What is the InChIKey of (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?

The InChIKey is ZODHOWYHMJOSMM-NTCAYCPXSA-N. The full InChI is InChI=1S/C34H36ClN5O5/c1-5-45-27-17-24(13-10-20(27)12-15-28(41)42)38-33(44)34(2,3)39-32(43)22-11-14-25-26(16-22)40(4)30(29(25)21-8-6-7-9-21)31-36-18-23(35)19-37-31/h10-19,21H,5-9H2,1-4H3,(H,38,44)(H,39,43)(H,41,42)/b15-12+.

What are the key properties of (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?

(E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 630.15 g/mol, XLogP of 6.59, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 118720976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).