(E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid

C15H17NO4 — CID 98033691

IUPAC(E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
SMILESCOc1cc(OC)c2c(/C=C/C(=O)O)c(C)n(C)c2c1
InChIInChI=1S/C15H17NO4/c1-9-11(5-6-14(17)18)15-12(16(9)2)7-10(19-3)8-13(15)20-4/h5-8H,1-4H3,(H,17,18)/b6-5+
InChIKeyRHEUYLJLFQSTIW-AATRIKPKSA-N
MW275.30 g/mol
LogP2.60
Rot. Bonds4

About (E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid

(E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid (PubChem CID 98033691) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
PubChem CID98033691
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
SMILESCOc1cc(OC)c2c(/C=C/C(=O)O)c(C)n(C)c2c1
InChIInChI=1S/C15H17NO4/c1-9-11(5-6-14(17)18)15-12(16(9)2)7-10(19-3)8-13(15)20-4/h5-8H,1-4H3,(H,17,18)/b6-5+
InChIKeyRHEUYLJLFQSTIW-AATRIKPKSA-N
XLogP2.60
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-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-(6-methoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82497828
(E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid
CID 91756968
(E)-3-(7-methoxy-1,4-dimethyl-2-oxoquinolin-3-yl)prop-2-enoic acid
CID 84641860
(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 23143267
(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid
CID 99769967
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
3-(aminomethyl)-5,7-dimethoxy-1,4-dimethylquinolin-2-one
CID 84638829
(E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82500275
(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid
CID 82492148
(E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid
CID 82268867
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid (CID 98033691) is (E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid is COc1cc(OC)c2c(/C=C/C(=O)O)c(C)n(C)c2c1.
What is the InChIKey of (E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid?
The InChIKey is RHEUYLJLFQSTIW-AATRIKPKSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9-11(5-6-14(17)18)15-12(16(9)2)7-10(19-3)8-13(15)20-4/h5-8H,1-4H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid?
(E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 98033691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).