methyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate

C38H41FN4O5 — CID 58907355

IUPACmethyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC2)ccc1/C=C/C(=O)OC
InChIInChI=1S/C38H41FN4O5/c1-4-48-33-22-28(15-11-25(33)13-18-34(44)47-3)41-37(46)38(19-8-20-38)42-36(45)26-12-17-32-30(21-26)24(2)35(31-16-14-27(39)23-40-31)43(32)29-9-6-5-7-10-29/h11-18,21-23,29H,4-10,19-20H2,1-3H3,(H,41,46)(H,42,45)/b18-13+
InChIKeyRVFMQZZRQABTTR-QGOAFFKASA-N
MW652.77 g/mol
LogP7.53
Rot. Bonds10

About methyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate

methyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate (PubChem CID 58907355) has the molecular formula C38H41FN4O5 and a molecular weight of 652.77 g/mol. Its IUPAC name is methyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
PubChem CID58907355
Molecular FormulaC38H41FN4O5
Molecular Weight652.77 g/mol
Exact Mass652.31
IUPAC Namemethyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC2)ccc1/C=C/C(=O)OC
InChIInChI=1S/C38H41FN4O5/c1-4-48-33-22-28(15-11-25(33)13-18-34(44)47-3)41-37(46)38(19-8-20-38)42-36(45)26-12-17-32-30(21-26)24(2)35(31-16-14-27(39)23-40-31)43(32)29-9-6-5-7-10-29/h11-18,21-23,29H,4-10,19-20H2,1-3H3,(H,41,46)(H,42,45)/b18-13+
InChIKeyRVFMQZZRQABTTR-QGOAFFKASA-N
XLogP7.53
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate (CID 58907355) is methyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC2)ccc1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate?
The InChIKey is RVFMQZZRQABTTR-QGOAFFKASA-N. The full InChI is InChI=1S/C38H41FN4O5/c1-4-48-33-22-28(15-11-25(33)13-18-34(44)47-3)41-37(46)38(19-8-20-38)42-36(45)26-12-17-32-30(21-26)24(2)35(31-16-14-27(39)23-40-31)43(32)29-9-6-5-7-10-29/h11-18,21-23,29H,4-10,19-20H2,1-3H3,(H,41,46)(H,42,45)/b18-13+.
What are the key properties of methyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate?
methyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate has a molecular weight of 652.77 g/mol, XLogP of 7.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 58907355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).