(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'}

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

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Related Compounds

CID 6480930
CID 6480930
CID 10503348
CID 10503348
CID 10791412
CID 10791412
CID 11599720
CID 11599720
CID 11607042
CID 11607042
CID 11707129
CID 11707129
CID 58765243
CID 58765243
CID 58907350
CID 58907350
CID 58907394
CID 58907394
CID 10435480
CID 10435480
CID 11527394
CID 11527394
CID 11534533
CID 11534533

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).