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

C34H34ClN5O5 — CID 118720977

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

(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopropanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (PubChem CID 118720977) has the molecular formula C34H34ClN5O5 and a molecular weight of 628.13 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopropanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopropanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
• PubChem CID: 118720977
• Molecular Formula: C34H34ClN5O5
• Molecular Weight: 628.13 g/mol
• Exact Mass: 627.22
• IUPAC Name: (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopropanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
• SMILES: CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CC2)ccc1/C=C/C(=O)O
• InChI: InChI=1S/C34H34ClN5O5/c1-3-45-27-17-24(11-8-20(27)10-13-28(41)42)38-33(44)34(14-15-34)39-32(43)22-9-12-25-26(16-22)40(2)30(29(25)21-6-4-5-7-21)31-36-18-23(35)19-37-31/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,38,44)(H,39,43)(H,41,42)/b13-10+
• InChIKey: QMDXPIFTPVPYRV-JLHYYAGUSA-N
• XLogP: 6.34
• 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	628.13
LogP ≤ 5	6.34
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-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopropanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopropanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (CID 118720977) is (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopropanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopropanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CC2)ccc1/C=C/C(=O)O.

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

The InChIKey is QMDXPIFTPVPYRV-JLHYYAGUSA-N. The full InChI is InChI=1S/C34H34ClN5O5/c1-3-45-27-17-24(11-8-20(27)10-13-28(41)42)38-33(44)34(14-15-34)39-32(43)22-9-12-25-26(16-22)40(2)30(29(25)21-6-4-5-7-21)31-36-18-23(35)19-37-31/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,38,44)(H,39,43)(H,41,42)/b13-10+.

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

(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopropanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 628.13 g/mol, XLogP of 6.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopropanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 118720977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).