(E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid

C21H21NO4 — CID 10315932

IUPAC(E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid
SMILESCOc1cc(/C=C(\C)C(=O)O)c2c(c(C)c(-c3ccccc3)n2C)c1O
InChIInChI=1S/C21H21NO4/c1-12(21(24)25)10-15-11-16(26-4)20(23)17-13(2)18(22(3)19(15)17)14-8-6-5-7-9-14/h5-11,23H,1-4H3,(H,24,25)/b12-10+
InChIKeyRXZAFNSNSJUGLW-ZRDIBKRKSA-N
MW351.40 g/mol
LogP4.36
Rot. Bonds4

About (E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid

(E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid (PubChem CID 10315932) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid
PubChem CID10315932
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid
SMILESCOc1cc(/C=C(\C)C(=O)O)c2c(c(C)c(-c3ccccc3)n2C)c1O
InChIInChI=1S/C21H21NO4/c1-12(21(24)25)10-15-11-16(26-4)20(23)17-13(2)18(22(3)19(15)17)14-8-6-5-7-9-14/h5-11,23H,1-4H3,(H,24,25)/b12-10+
InChIKeyRXZAFNSNSJUGLW-ZRDIBKRKSA-N
XLogP4.36
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-methoxy-4-(methoxymethoxy)-2-(3-methoxyphenyl)-1,3-dimethylindol-7-yl]-2-methylprop-2-enoic acid
CID 10071054
(E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoic acid
CID 10386793
(E)-3-(1-ethyl-7-hydroxy-6-methoxy-2,3-dimethylindol-4-yl)-2-methylprop-2-enoic acid
CID 10518533
(E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid
CID 10086171
(E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid
CID 116866139
ethyl (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoate
CID 10343027
(E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid
CID 170873291
(E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid
CID 82269385
2-methyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoic acid
CID 79726797
(E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 170873188
(E)-3-[4,5-dimethoxy-2-(methylamino)phenyl]-2-methylprop-2-enoic acid
CID 18348021
5-methoxy-4-(methoxymethoxy)-2-(2-methoxyphenyl)-1,3-dimethylindole-7-carbaldehyde
CID 10384461

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid (CID 10315932) is (E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid is COc1cc(/C=C(\C)C(=O)O)c2c(c(C)c(-c3ccccc3)n2C)c1O.
What is the InChIKey of (E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid?
The InChIKey is RXZAFNSNSJUGLW-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H21NO4/c1-12(21(24)25)10-15-11-16(26-4)20(23)17-13(2)18(22(3)19(15)17)14-8-6-5-7-9-14/h5-11,23H,1-4H3,(H,24,25)/b12-10+.
What are the key properties of (E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid?
(E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid has a molecular weight of 351.40 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 10315932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).