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

C33H35ClN6O5 — CID 118731185

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

(E)-3-[6-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118731185) has the molecular formula C33H35ClN6O5 and a molecular weight of 631.13 g/mol. Its IUPAC name is (E)-3-[6-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[6-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
• PubChem CID: 118731185
• Molecular Formula: C33H35ClN6O5
• Molecular Weight: 631.13 g/mol
• Exact Mass: 630.24
• IUPAC Name: (E)-3-[6-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
• SMILES: CCOc1nc(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/C33H35ClN6O5/c1-5-45-31-20(12-15-26(41)42)11-14-25(37-31)38-32(44)33(2,3)39-30(43)21-10-13-23-24(16-21)40(4)28(27(23)19-8-6-7-9-19)29-35-17-22(34)18-36-29/h10-19H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b15-12+
• InChIKey: MPQIFPUKYMINHA-NTCAYCPXSA-N
• XLogP: 5.98
• TPSA: 148.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.13
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[6-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[6-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (CID 118731185) is (E)-3-[6-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[6-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is CCOc1nc(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-[6-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?

The InChIKey is MPQIFPUKYMINHA-NTCAYCPXSA-N. The full InChI is InChI=1S/C33H35ClN6O5/c1-5-45-31-20(12-15-26(41)42)11-14-25(37-31)38-32(44)33(2,3)39-30(43)21-10-13-23-24(16-21)40(4)28(27(23)19-8-6-7-9-19)29-35-17-22(34)18-36-29/h10-19H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b15-12+.

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

(E)-3-[6-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 631.13 g/mol, XLogP of 5.98, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118731185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).