4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid

C27H23NO5 — CID 10173610

IUPAC4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OC)c(-c2cc3ccccc3n2C)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H23NO5/c1-28-22-7-5-4-6-19(22)15-23(28)21-14-20(25(32-2)16-26(21)33-3)12-13-24(29)17-8-10-18(11-9-17)27(30)31/h4-16H,1-3H3,(H,30,31)/b13-12+
InChIKeyJSISGUJQAHQSIZ-OUKQBFOZSA-N
MW441.48 g/mol
LogP5.46
Rot. Bonds7

About 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid

4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid (PubChem CID 10173610) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid
PubChem CID10173610
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OC)c(-c2cc3ccccc3n2C)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H23NO5/c1-28-22-7-5-4-6-19(22)15-23(28)21-14-20(25(32-2)16-26(21)33-3)12-13-24(29)17-8-10-18(11-9-17)27(30)31/h4-16H,1-3H3,(H,30,31)/b13-12+
InChIKeyJSISGUJQAHQSIZ-OUKQBFOZSA-N
XLogP5.46
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 11421699
4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid
CID 21041613
3-(1-methylindol-2-yl)-1-phenylprop-2-en-1-one
CID 118108345
4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10127312
4-[(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10195432
4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 21041615
2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate
CID 174462963
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 3666180
(E)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 11199403
4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate
CID 174463016
4-[2-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-hydroxybenzenesulfonamide
CID 21082465

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid (CID 10173610) is 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid is COc1cc(OC)c(-c2cc3ccccc3n2C)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is JSISGUJQAHQSIZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H23NO5/c1-28-22-7-5-4-6-19(22)15-23(28)21-14-20(25(32-2)16-26(21)33-3)12-13-24(29)17-8-10-18(11-9-17)27(30)31/h4-16H,1-3H3,(H,30,31)/b13-12+.
What are the key properties of 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid?
4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 441.48 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10173610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).