(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid

C37H40N4O5 — CID 11650260

IUPAC(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid
SMILESCCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C37H40N4O5/c1-3-21-46-31-23-27(15-12-24(31)14-17-32(42)43)39-36(45)37(18-8-19-37)40-35(44)26-13-16-28-30(22-26)41(2)34(29-11-6-7-20-38-29)33(28)25-9-4-5-10-25/h6-7,11-17,20,22-23,25H,3-5,8-10,18-19,21H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b17-14+
InChIKeyIVAHQLWEFRRXFT-SAPNQHFASA-N
MW620.75 g/mol
LogP7.08
Rot. Bonds11

About (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid

(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid (PubChem CID 11650260) has the molecular formula C37H40N4O5 and a molecular weight of 620.75 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid
PubChem CID11650260
Molecular FormulaC37H40N4O5
Molecular Weight620.75 g/mol
Exact Mass620.30
IUPAC Name(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid
SMILESCCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C37H40N4O5/c1-3-21-46-31-23-27(15-12-24(31)14-17-32(42)43)39-36(45)37(18-8-19-37)40-35(44)26-13-16-28-30(22-26)41(2)34(29-11-6-7-20-38-29)33(28)25-9-4-5-10-25/h6-7,11-17,20,22-23,25H,3-5,8-10,18-19,21H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b17-14+
InChIKeyIVAHQLWEFRRXFT-SAPNQHFASA-N
XLogP7.08
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 57.08
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-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid (CID 11650260) is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid is CCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid?
The InChIKey is IVAHQLWEFRRXFT-SAPNQHFASA-N. The full InChI is InChI=1S/C37H40N4O5/c1-3-21-46-31-23-27(15-12-24(31)14-17-32(42)43)39-36(45)37(18-8-19-37)40-35(44)26-13-16-28-30(22-26)41(2)34(29-11-6-7-20-38-29)33(28)25-9-4-5-10-25/h6-7,11-17,20,22-23,25H,3-5,8-10,18-19,21H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b17-14+.
What are the key properties of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid has a molecular weight of 620.75 g/mol, XLogP of 7.08, 11 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-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11650260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).