(E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopent-3-ene-1-carbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

C38H39FN4O5 — CID 11520244

IUPAC(E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopent-3-ene-1-carbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CC=CC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C38H39FN4O5/c1-3-48-33-22-28(15-11-25(33)13-18-34(44)45)41-37(47)38(19-7-8-20-38)42-36(46)26-12-17-32-30(21-26)24(2)35(31-16-14-27(39)23-40-31)43(32)29-9-5-4-6-10-29/h7-8,11-18,21-23,29H,3-6,9-10,19-20H2,1-2H3,(H,41,47)(H,42,46)(H,44,45)/b18-13+
InChIKeyFJOBDGLIPIIVRY-QGOAFFKASA-N
MW650.75 g/mol
LogP7.61
Rot. Bonds10

About (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopent-3-ene-1-carbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

(E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopent-3-ene-1-carbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (PubChem CID 11520244) has the molecular formula C38H39FN4O5 and a molecular weight of 650.75 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopent-3-ene-1-carbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopent-3-ene-1-carbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
PubChem CID11520244
Molecular FormulaC38H39FN4O5
Molecular Weight650.75 g/mol
Exact Mass650.29
IUPAC Name(E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopent-3-ene-1-carbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CC=CC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C38H39FN4O5/c1-3-48-33-22-28(15-11-25(33)13-18-34(44)45)41-37(47)38(19-7-8-20-38)42-36(46)26-12-17-32-30(21-26)24(2)35(31-16-14-27(39)23-40-31)43(32)29-9-5-4-6-10-29/h7-8,11-18,21-23,29H,3-6,9-10,19-20H2,1-2H3,(H,41,47)(H,42,46)(H,44,45)/b18-13+
InChIKeyFJOBDGLIPIIVRY-QGOAFFKASA-N
XLogP7.61
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.75
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopent-3-ene-1-carbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopent-3-ene-1-carbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (CID 11520244) is (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopent-3-ene-1-carbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopent-3-ene-1-carbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopent-3-ene-1-carbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CC=CC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopent-3-ene-1-carbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is FJOBDGLIPIIVRY-QGOAFFKASA-N. The full InChI is InChI=1S/C38H39FN4O5/c1-3-48-33-22-28(15-11-25(33)13-18-34(44)45)41-37(47)38(19-7-8-20-38)42-36(46)26-12-17-32-30(21-26)24(2)35(31-16-14-27(39)23-40-31)43(32)29-9-5-4-6-10-29/h7-8,11-18,21-23,29H,3-6,9-10,19-20H2,1-2H3,(H,41,47)(H,42,46)(H,44,45)/b18-13+.
What are the key properties of (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopent-3-ene-1-carbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopent-3-ene-1-carbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 650.75 g/mol, XLogP of 7.61, 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-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclopent-3-ene-1-carbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11520244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).