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

C38H41FN4O5 — CID 11650406

IUPAC(2E)-2-[[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]methylidene]butanoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)ccc1/C=C(\CC)C(=O)O
InChIInChI=1S/C38H41FN4O5/c1-4-23(36(45)46)19-25-11-14-28(21-32(25)48-5-2)41-37(47)38(17-8-18-38)42-35(44)26-12-15-29-31(20-26)43(3)34(30-16-13-27(39)22-40-30)33(29)24-9-6-7-10-24/h11-16,19-22,24H,4-10,17-18H2,1-3H3,(H,41,47)(H,42,44)(H,45,46)/b23-19+
InChIKeyAXZNMXDHDKHXDA-FCDQGJHFSA-N
MW652.77 g/mol
LogP7.60
Rot. Bonds11

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

(2E)-2-[[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]methylidene]butanoic acid (PubChem CID 11650406) has the molecular formula C38H41FN4O5 and a molecular weight of 652.77 g/mol. Its IUPAC name is (2E)-2-[[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]methylidene]butanoic acid
PubChem CID11650406
Molecular FormulaC38H41FN4O5
Molecular Weight652.77 g/mol
Exact Mass652.31
IUPAC Name(2E)-2-[[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]methylidene]butanoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)ccc1/C=C(\CC)C(=O)O
InChIInChI=1S/C38H41FN4O5/c1-4-23(36(45)46)19-25-11-14-28(21-32(25)48-5-2)41-37(47)38(17-8-18-38)42-35(44)26-12-15-29-31(20-26)43(3)34(30-16-13-27(39)22-40-30)33(29)24-9-6-7-10-24/h11-16,19-22,24H,4-10,17-18H2,1-3H3,(H,41,47)(H,42,44)(H,45,46)/b23-19+
InChIKeyAXZNMXDHDKHXDA-FCDQGJHFSA-N
XLogP7.60
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 57.60
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 (2E)-2-[[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]methylidene]butanoic acid?
The IUPAC name of (2E)-2-[[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]methylidene]butanoic acid (CID 11650406) is (2E)-2-[[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]methylidene]butanoic acid is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)ccc1/C=C(\CC)C(=O)O.
What is the InChIKey of (2E)-2-[[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]methylidene]butanoic acid?
The InChIKey is AXZNMXDHDKHXDA-FCDQGJHFSA-N. The full InChI is InChI=1S/C38H41FN4O5/c1-4-23(36(45)46)19-25-11-14-28(21-32(25)48-5-2)41-37(47)38(17-8-18-38)42-35(44)26-12-15-29-31(20-26)43(3)34(30-16-13-27(39)22-40-30)33(29)24-9-6-7-10-24/h11-16,19-22,24H,4-10,17-18H2,1-3H3,(H,41,47)(H,42,44)(H,45,46)/b23-19+.
What are the key properties of (2E)-2-[[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]methylidene]butanoic acid?
(2E)-2-[[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]methylidene]butanoic acid has a molecular weight of 652.77 g/mol, XLogP of 7.60, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]methylidene]butanoic acid is sourced from PubChem (CID 11650406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).