(Z)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]-2-fluoroprop-2-enoic acid

C36H37FN4O5 — CID 11671765

IUPAC(Z)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]-2-fluoroprop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C(\F)C(=O)O
InChIInChI=1S/C36H37FN4O5/c1-3-46-30-21-25(14-12-23(30)19-27(37)34(43)44)39-35(45)36(16-8-17-36)40-33(42)24-13-15-26-29(20-24)41(2)32(28-11-6-7-18-38-28)31(26)22-9-4-5-10-22/h6-7,11-15,18-22H,3-5,8-10,16-17H2,1-2H3,(H,39,45)(H,40,42)(H,43,44)/b27-19-
InChIKeyFUHIPEVCPYENIA-DIBXZPPDSA-N
MW624.71 g/mol
LogP6.98
Rot. Bonds10

About (Z)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]-2-fluoroprop-2-enoic acid

(Z)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]-2-fluoroprop-2-enoic acid (PubChem CID 11671765) has the molecular formula C36H37FN4O5 and a molecular weight of 624.71 g/mol. Its IUPAC name is (Z)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]-2-fluoroprop-2-enoic acid
PubChem CID11671765
Molecular FormulaC36H37FN4O5
Molecular Weight624.71 g/mol
Exact Mass624.27
IUPAC Name(Z)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]-2-fluoroprop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C(\F)C(=O)O
InChIInChI=1S/C36H37FN4O5/c1-3-46-30-21-25(14-12-23(30)19-27(37)34(43)44)39-35(45)36(16-8-17-36)40-33(42)24-13-15-26-29(20-24)41(2)32(28-11-6-7-18-38-28)31(26)22-9-4-5-10-22/h6-7,11-15,18-22H,3-5,8-10,16-17H2,1-2H3,(H,39,45)(H,40,42)(H,43,44)/b27-19-
InChIKeyFUHIPEVCPYENIA-DIBXZPPDSA-N
XLogP6.98
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]-2-fluoroprop-2-enoic acid (CID 11671765) is (Z)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]-2-fluoroprop-2-enoic acid is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C(\F)C(=O)O.
What is the InChIKey of (Z)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]-2-fluoroprop-2-enoic acid?
The InChIKey is FUHIPEVCPYENIA-DIBXZPPDSA-N. The full InChI is InChI=1S/C36H37FN4O5/c1-3-46-30-21-25(14-12-23(30)19-27(37)34(43)44)39-35(45)36(16-8-17-36)40-33(42)24-13-15-26-29(20-24)41(2)32(28-11-6-7-18-38-28)31(26)22-9-4-5-10-22/h6-7,11-15,18-22H,3-5,8-10,16-17H2,1-2H3,(H,39,45)(H,40,42)(H,43,44)/b27-19-.
What are the key properties of (Z)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]-2-fluoroprop-2-enoic acid?
(Z)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]-2-fluoroprop-2-enoic acid has a molecular weight of 624.71 g/mol, XLogP of 6.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 11671765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).