(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid

C37H40FN5O5 — CID 118731208

IUPAC(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
SMILESCCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C37H40FN5O5/c1-3-48-35-24(13-18-32(44)45)12-17-31(40-35)41-36(47)37(19-7-8-20-37)42-34(46)25-11-16-30-28(21-25)23(2)33(29-15-14-26(38)22-39-29)43(30)27-9-5-4-6-10-27/h11-18,21-22,27H,3-10,19-20H2,1-2H3,(H,42,46)(H,44,45)(H,40,41,47)/b18-13+
InChIKeyCEFXOUDAESLMNX-QGOAFFKASA-N
MW653.76 g/mol
LogP7.23
Rot. Bonds10

About (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118731208) has the molecular formula C37H40FN5O5 and a molecular weight of 653.76 g/mol. Its IUPAC name is (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
PubChem CID118731208
Molecular FormulaC37H40FN5O5
Molecular Weight653.76 g/mol
Exact Mass653.30
IUPAC Name(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
SMILESCCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C37H40FN5O5/c1-3-48-35-24(13-18-32(44)45)12-17-31(40-35)41-36(47)37(19-7-8-20-37)42-34(46)25-11-16-30-28(21-25)23(2)33(29-15-14-26(38)22-39-29)43(30)27-9-5-4-6-10-27/h11-18,21-22,27H,3-10,19-20H2,1-2H3,(H,42,46)(H,44,45)(H,40,41,47)/b18-13+
InChIKeyCEFXOUDAESLMNX-QGOAFFKASA-N
XLogP7.23
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.76
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (CID 118731208) is (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCCC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
The InChIKey is CEFXOUDAESLMNX-QGOAFFKASA-N. The full InChI is InChI=1S/C37H40FN5O5/c1-3-48-35-24(13-18-32(44)45)12-17-31(40-35)41-36(47)37(19-7-8-20-37)42-34(46)25-11-16-30-28(21-25)23(2)33(29-15-14-26(38)22-39-29)43(30)27-9-5-4-6-10-27/h11-18,21-22,27H,3-10,19-20H2,1-2H3,(H,42,46)(H,44,45)(H,40,41,47)/b18-13+.
What are the key properties of (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 653.76 g/mol, XLogP of 7.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118731208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).