(E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid

C14H14ClNO3 — CID 98035169

IUPAC(E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid
SMILESCOc1cc2c(C)c(/C=C/C(=O)O)n(C)c2cc1Cl
InChIInChI=1S/C14H14ClNO3/c1-8-9-6-13(19-3)10(15)7-12(9)16(2)11(8)4-5-14(17)18/h4-7H,1-3H3,(H,17,18)/b5-4+
InChIKeyOAKCBHWTIREGIM-SNAWJCMRSA-N
MW279.72 g/mol
LogP3.25
Rot. Bonds3

About (E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid

(E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid (PubChem CID 98035169) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is (E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid
PubChem CID98035169
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name(E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid
SMILESCOc1cc2c(C)c(/C=C/C(=O)O)n(C)c2cc1Cl
InChIInChI=1S/C14H14ClNO3/c1-8-9-6-13(19-3)10(15)7-12(9)16(2)11(8)4-5-14(17)18/h4-7H,1-3H3,(H,17,18)/b5-4+
InChIKeyOAKCBHWTIREGIM-SNAWJCMRSA-N
XLogP3.25
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.25
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-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid
CID 82502305
(E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid
CID 82495984
5,6-dimethoxy-1,3-dimethylindole-2-carbaldehyde
CID 82496043
3-(aminomethyl)-7-chloro-6-methoxy-1,4-dimethylquinolin-2-one
CID 84640262
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
ethyl 2-(6-chloro-5-methoxy-1,2-dimethylindol-3-yl)acetate
CID 143225852
(E)-4-(2,5-dichloro-4-methoxyphenyl)but-2-enoic acid
CID 116866032
(E)-3-(7-methoxy-1,4-dimethyl-2-oxoquinolin-3-yl)prop-2-enoic acid
CID 84641860
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
(E)-3-(6-methoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82497828
(E)-3-(2-chloro-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175120401
(E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid
CID 91756968

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid (CID 98035169) is (E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid is COc1cc2c(C)c(/C=C/C(=O)O)n(C)c2cc1Cl.
What is the InChIKey of (E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid?
The InChIKey is OAKCBHWTIREGIM-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-8-9-6-13(19-3)10(15)7-12(9)16(2)11(8)4-5-14(17)18/h4-7H,1-3H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid?
(E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid has a molecular weight of 279.72 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 98035169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).