(3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxocyclohexane-1-carboxamide

C25H26N2O4 — CID 164616693

IUPAC(3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxocyclohexane-1-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)C3CCC/C(=C\c4ccc(O)cc4)C3=O)c2c1
InChIInChI=1S/C25H26N2O4/c1-31-20-9-10-23-22(14-20)18(15-27-23)11-12-26-25(30)21-4-2-3-17(24(21)29)13-16-5-7-19(28)8-6-16/h5-10,13-15,21,27-28H,2-4,11-12H2,1H3,(H,26,30)/b17-13+
InChIKeyNZNHUHTZIXVHKN-GHRIWEEISA-N
MW418.49 g/mol
LogP3.99
Rot. Bonds6

About (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxocyclohexane-1-carboxamide

(3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxocyclohexane-1-carboxamide (PubChem CID 164616693) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound Name(3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxocyclohexane-1-carboxamide
PubChem CID164616693
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxocyclohexane-1-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)C3CCC/C(=C\c4ccc(O)cc4)C3=O)c2c1
InChIInChI=1S/C25H26N2O4/c1-31-20-9-10-23-22(14-20)18(15-27-23)11-12-26-25(30)21-4-2-3-17(24(21)29)13-16-5-7-19(28)8-6-16/h5-10,13-15,21,27-28H,2-4,11-12H2,1H3,(H,26,30)/b17-13+
InChIKeyNZNHUHTZIXVHKN-GHRIWEEISA-N
XLogP3.99
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-hydroxyphenyl)methyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxocyclohexane-1-carboxamide
CID 164615398
3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
CID 20979893
(2R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]oxolane-2-carboxamide
CID 7068767
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 16649057
3-cyclopentyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 18947319
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide
CID 26652
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-propan-2-ylpiperidine-3-carboxamide
CID 72928968
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)butanamide
CID 131889099
3-(2-aminoethyl)-1H-indol-5-ol;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 69014970
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 142888234
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-2-azaspiro[3.4]octane-1-carboxamide
CID 91925467

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxocyclohexane-1-carboxamide?
The IUPAC name of (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxocyclohexane-1-carboxamide (CID 164616693) is (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxocyclohexane-1-carboxamide.
What is the SMILES notation for (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxocyclohexane-1-carboxamide?
The canonical SMILES for (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxocyclohexane-1-carboxamide is COc1ccc2[nH]cc(CCNC(=O)C3CCC/C(=C\c4ccc(O)cc4)C3=O)c2c1.
What is the InChIKey of (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxocyclohexane-1-carboxamide?
The InChIKey is NZNHUHTZIXVHKN-GHRIWEEISA-N. The full InChI is InChI=1S/C25H26N2O4/c1-31-20-9-10-23-22(14-20)18(15-27-23)11-12-26-25(30)21-4-2-3-17(24(21)29)13-16-5-7-19(28)8-6-16/h5-10,13-15,21,27-28H,2-4,11-12H2,1H3,(H,26,30)/b17-13+.
What are the key properties of (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxocyclohexane-1-carboxamide?
(3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxocyclohexane-1-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-hydroxyphenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 164616693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).