(E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

C36H37FN4O5 — CID 11643037

IUPAC(E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C36H37FN4O5/c1-3-46-30-20-26(13-9-22(30)11-16-31(42)43)39-35(45)36(17-6-18-36)40-34(44)24-10-14-27-29(19-24)41(2)33(28-15-12-25(37)21-38-28)32(27)23-7-4-5-8-23/h9-16,19-21,23H,3-8,17-18H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b16-11+
InChIKeySMFGDGDMFXLDCU-LFIBNONCSA-N
MW624.71 g/mol
LogP6.82
Rot. Bonds10

About (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

(E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (PubChem CID 11643037) has the molecular formula C36H37FN4O5 and a molecular weight of 624.71 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
PubChem CID11643037
Molecular FormulaC36H37FN4O5
Molecular Weight624.71 g/mol
Exact Mass624.27
IUPAC Name(E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C36H37FN4O5/c1-3-46-30-20-26(13-9-22(30)11-16-31(42)43)39-35(45)36(17-6-18-36)40-34(44)24-10-14-27-29(19-24)41(2)33(28-15-12-25(37)21-38-28)32(27)23-7-4-5-8-23/h9-16,19-21,23H,3-8,17-18H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b16-11+
InChIKeySMFGDGDMFXLDCU-LFIBNONCSA-N
XLogP6.82
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 ≤ 56.82
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 (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (CID 11643037) is (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is SMFGDGDMFXLDCU-LFIBNONCSA-N. The full InChI is InChI=1S/C36H37FN4O5/c1-3-46-30-20-26(13-9-22(30)11-16-31(42)43)39-35(45)36(17-6-18-36)40-34(44)24-10-14-27-29(19-24)41(2)33(28-15-12-25(37)21-38-28)32(27)23-7-4-5-8-23/h9-16,19-21,23H,3-8,17-18H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b16-11+.
What are the key properties of (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 624.71 g/mol, XLogP of 6.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11643037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).