5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate

C34H34N2O4 — CID 91499195

IUPAC5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate
SMILESC=C(C)C(=O)CCc1c[nH]c2ccc(OC)cc12.C=C(C)c1ccc(COC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C19H17NO2.C15H17NO2/c1-13(2)15-9-7-14(8-10-15)12-22-19(21)17-11-20-18-6-4-3-5-16(17)18;1-10(2)15(17)7-4-11-9-16-14-6-5-12(18-3)8-13(11)14/h3-11,20H,1,12H2,2H3;5-6,8-9,16H,1,4,7H2,2-3H3
InChIKeyTZCJZHWYRSWDLR-UHFFFAOYSA-N
MW534.66 g/mol
LogP7.81
Rot. Bonds9

About 5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate

5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate (PubChem CID 91499195) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate.

Molecular Properties

Compound Name5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate
PubChem CID91499195
Molecular FormulaC34H34N2O4
Molecular Weight534.66 g/mol
Exact Mass534.25
IUPAC Name5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate
SMILESC=C(C)C(=O)CCc1c[nH]c2ccc(OC)cc12.C=C(C)c1ccc(COC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C19H17NO2.C15H17NO2/c1-13(2)15-9-7-14(8-10-15)12-22-19(21)17-11-20-18-6-4-3-5-16(17)18;1-10(2)15(17)7-4-11-9-16-14-6-5-12(18-3)8-13(11)14/h3-11,20H,1,12H2,2H3;5-6,8-9,16H,1,4,7H2,2-3H3
InChIKeyTZCJZHWYRSWDLR-UHFFFAOYSA-N
XLogP7.81
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate
CID 8644175
dibenzyl 1H-indole-3,5-dicarboxylate
CID 11617934
[2-(3-methoxyphenyl)-2-oxoethyl] 1H-indole-3-carboxylate
CID 27535148
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492935
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492809
1-benzyl-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 18947306
2-amino-3-(1H-indol-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 70147213
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7629003
(2-fluorophenyl)methyl 1H-indole-3-carboxylate
CID 7492710
3-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4782159
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methylacetamide
CID 22367215
N-hydroxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 22144617

Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate?
The IUPAC name of 5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate (CID 91499195) is 5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate.
What is the SMILES notation for 5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate?
The canonical SMILES for 5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate is C=C(C)C(=O)CCc1c[nH]c2ccc(OC)cc12.C=C(C)c1ccc(COC(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate?
The InChIKey is TZCJZHWYRSWDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2.C15H17NO2/c1-13(2)15-9-7-14(8-10-15)12-22-19(21)17-11-20-18-6-4-3-5-16(17)18;1-10(2)15(17)7-4-11-9-16-14-6-5-12(18-3)8-13(11)14/h3-11,20H,1,12H2,2H3;5-6,8-9,16H,1,4,7H2,2-3H3.
What are the key properties of 5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate?
5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate has a molecular weight of 534.66 g/mol, XLogP of 7.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxy-1H-indol-3-yl)-2-methylpent-1-en-3-one;(4-prop-1-en-2-ylphenyl)methyl 1H-indole-3-carboxylate is sourced from PubChem (CID 91499195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).