(E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid

C14H14ClNO3 — CID 82269385

IUPAC(E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid
SMILESCOc1cccc2c(/C=C(\C)C(=O)O)c(Cl)n(C)c12
InChIInChI=1S/C14H14ClNO3/c1-8(14(17)18)7-10-9-5-4-6-11(19-3)12(9)16(2)13(10)15/h4-7H,1-3H3,(H,17,18)/b8-7+
InChIKeyMBWWCCVHRVDGHS-BQYQJAHWSA-N
MW279.72 g/mol
LogP3.33
Rot. Bonds3

About (E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid

(E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid (PubChem CID 82269385) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is (E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid
PubChem CID82269385
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name(E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid
SMILESCOc1cccc2c(/C=C(\C)C(=O)O)c(Cl)n(C)c12
InChIInChI=1S/C14H14ClNO3/c1-8(14(17)18)7-10-9-5-4-6-11(19-3)12(9)16(2)13(10)15/h4-7H,1-3H3,(H,17,18)/b8-7+
InChIKeyMBWWCCVHRVDGHS-BQYQJAHWSA-N
XLogP3.33
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 ≤ 53.33
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-fluoro-6-methoxyphenyl)-2-methylprop-2-enoic acid
CID 131474129
1-(3-chloro-7-methoxy-1-methylindol-2-yl)ethanone
CID 115042358
(E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid
CID 82269262
(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid
CID 46180244
1-[2-chloro-7-methoxy-1-(2-methoxyethyl)indol-3-yl]ethanone
CID 82269421
(E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid
CID 82269408
(E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 170873188
7-methoxy-1,3-dimethylindole-2-carbaldehyde
CID 82491728
(E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid
CID 82268377
(E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid
CID 82268884
3-(7-methoxy-2,3-dimethylindol-1-yl)propanoic acid
CID 82498482
(E)-3-[2-(2,4-difluorophenoxy)-1-methylindol-3-yl]-2-methylprop-2-enoic acid
CID 170873356

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid (CID 82269385) is (E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid is COc1cccc2c(/C=C(\C)C(=O)O)c(Cl)n(C)c12.
What is the InChIKey of (E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid?
The InChIKey is MBWWCCVHRVDGHS-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-8(14(17)18)7-10-9-5-4-6-11(19-3)12(9)16(2)13(10)15/h4-7H,1-3H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid?
(E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid has a molecular weight of 279.72 g/mol, XLogP of 3.33, 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-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 82269385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).