(E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid

C13H12ClNO3 — CID 82268867

IUPAC(E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid
SMILESCOc1ccc2c(c1)c(/C=C/C(=O)O)c(Cl)n2C
InChIInChI=1S/C13H12ClNO3/c1-15-11-5-3-8(18-2)7-10(11)9(13(15)14)4-6-12(16)17/h3-7H,1-2H3,(H,16,17)/b6-4+
InChIKeyKQMDMDGKWNOMGS-GQCTYLIASA-N
MW265.70 g/mol
LogP2.94
Rot. Bonds3

About (E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid

(E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid (PubChem CID 82268867) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is (E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid
PubChem CID82268867
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name(E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid
SMILESCOc1ccc2c(c1)c(/C=C/C(=O)O)c(Cl)n2C
InChIInChI=1S/C13H12ClNO3/c1-15-11-5-3-8(18-2)7-10(11)9(13(15)14)4-6-12(16)17/h3-7H,1-2H3,(H,16,17)/b6-4+
InChIKeyKQMDMDGKWNOMGS-GQCTYLIASA-N
XLogP2.94
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid
CID 82268905
(E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid
CID 82268930
(E)-3-(6-methoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82497828
(E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82500275
(E)-3-(7-methoxy-1,4-dimethyl-2-oxoquinolin-3-yl)prop-2-enoic acid
CID 84641860
(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid
CID 99769967
4-chloro-6-methoxy-1-methylquinolin-2-one
CID 11673021
3-fluoro-5-methoxy-1-methylindole-2-carboxylic acid
CID 83853725
(E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid
CID 18450061
(E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid
CID 82269588
2-chloro-5-methoxy-1-methylindole-3-carbonitrile
CID 82268864
(E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid
CID 82268884

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid (CID 82268867) is (E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid is COc1ccc2c(c1)c(/C=C/C(=O)O)c(Cl)n2C.
What is the InChIKey of (E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid?
The InChIKey is KQMDMDGKWNOMGS-GQCTYLIASA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-15-11-5-3-8(18-2)7-10(11)9(13(15)14)4-6-12(16)17/h3-7H,1-2H3,(H,16,17)/b6-4+.
What are the key properties of (E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid?
(E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid has a molecular weight of 265.70 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 82268867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).