(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1-methylpyrazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

C35H39N5O5 — CID 118720975

About (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1-methylpyrazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1-methylpyrazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (PubChem CID 118720975) has the molecular formula C35H39N5O5 and a molecular weight of 609.73 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1-methylpyrazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1-methylpyrazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
• PubChem CID: 118720975
• Molecular Formula: C35H39N5O5
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.30
• IUPAC Name: (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1-methylpyrazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
• SMILES: CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnn(C)c5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
• InChI: InChI=1S/C35H39N5O5/c1-4-45-29-19-26(13-10-22(29)12-15-30(41)42)37-34(44)35(16-7-17-35)38-33(43)24-11-14-27-28(18-24)40(3)32(25-20-36-39(2)21-25)31(27)23-8-5-6-9-23/h10-15,18-21,23H,4-9,16-17H2,1-3H3,(H,37,44)(H,38,43)(H,41,42)/b15-12+
• InChIKey: HEAPZLUHWHLIAU-NTCAYCPXSA-N
• XLogP: 6.02
• TPSA: 127.48 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	609.73
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-1-methyl-2-(1-methylpyrazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1-methylpyrazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (CID 118720975) is (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1-methylpyrazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1-methylpyrazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1-methylpyrazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnn(C)c5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.

What is the InChIKey of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1-methylpyrazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?

The InChIKey is HEAPZLUHWHLIAU-NTCAYCPXSA-N. The full InChI is InChI=1S/C35H39N5O5/c1-4-45-29-19-26(13-10-22(29)12-15-30(41)42)37-34(44)35(16-7-17-35)38-33(43)24-11-14-27-28(18-24)40(3)32(25-20-36-39(2)21-25)31(27)23-8-5-6-9-23/h10-15,18-21,23H,4-9,16-17H2,1-3H3,(H,37,44)(H,38,43)(H,41,42)/b15-12+.

What are the key properties of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1-methylpyrazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?

(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1-methylpyrazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 609.73 g/mol, XLogP of 6.02, 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-[[3-cyclopentyl-1-methyl-2-(1-methylpyrazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 118720975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).