4-chloro-7-methoxy-1-methyl-3-propan-2-ylindole-2-carboxylic acid

C14H16ClNO3 — CID 84642947

IUPAC4-chloro-7-methoxy-1-methyl-3-propan-2-ylindole-2-carboxylic acid
SMILESCOc1ccc(Cl)c2c(C(C)C)c(C(=O)O)n(C)c12
InChIInChI=1S/C14H16ClNO3/c1-7(2)10-11-8(15)5-6-9(19-4)12(11)16(3)13(10)14(17)18/h5-7H,1-4H3,(H,17,18)
InChIKeyGJNTXQMXCPQMHW-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.66
Rot. Bonds3

About 4-chloro-7-methoxy-1-methyl-3-propan-2-ylindole-2-carboxylic acid

4-chloro-7-methoxy-1-methyl-3-propan-2-ylindole-2-carboxylic acid (PubChem CID 84642947) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-chloro-7-methoxy-1-methyl-3-propan-2-ylindole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-7-methoxy-1-methyl-3-propan-2-ylindole-2-carboxylic acid
PubChem CID84642947
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name4-chloro-7-methoxy-1-methyl-3-propan-2-ylindole-2-carboxylic acid
SMILESCOc1ccc(Cl)c2c(C(C)C)c(C(=O)O)n(C)c12
InChIInChI=1S/C14H16ClNO3/c1-7(2)10-11-8(15)5-6-9(19-4)12(11)16(3)13(10)14(17)18/h5-7H,1-4H3,(H,17,18)
InChIKeyGJNTXQMXCPQMHW-UHFFFAOYSA-N
XLogP3.66
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-1,3-dimethyl-7-propan-2-ylindole-2-carboxylic acid
CID 167379811
3-(5-chloro-8-methoxy-4-oxoquinolin-1-yl)propanoic acid
CID 54772922
5-chloro-1-(2-hydroxyethyl)-8-methoxy-4-oxoquinoline-2-carboxylic acid
CID 82251962
1-(4,7-dimethoxy-1,2-dimethylindol-3-yl)-2-methylpropan-1-one
CID 142666969
3-chloro-4-methoxy-1-methylindole-2-carboxylic acid
CID 102544072
3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid
CID 82240505
1-(7-chloro-4-methoxy-1,2-dimethylindol-3-yl)ethanone
CID 82499395
2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid
CID 84646705
methyl 2-(6-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)-2-hydroxyacetate
CID 117487579
2-(4,7-dimethoxy-1,2-dimethylindol-3-yl)acetic acid
CID 82501280
1-(3-chloro-7-methoxy-1-methylindol-2-yl)ethanone
CID 115042358
1-(4,7-dimethoxy-1,2-dimethylindol-3-yl)ethanone
CID 82498460

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-methoxy-1-methyl-3-propan-2-ylindole-2-carboxylic acid?
The IUPAC name of 4-chloro-7-methoxy-1-methyl-3-propan-2-ylindole-2-carboxylic acid (CID 84642947) is 4-chloro-7-methoxy-1-methyl-3-propan-2-ylindole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-7-methoxy-1-methyl-3-propan-2-ylindole-2-carboxylic acid?
The canonical SMILES for 4-chloro-7-methoxy-1-methyl-3-propan-2-ylindole-2-carboxylic acid is COc1ccc(Cl)c2c(C(C)C)c(C(=O)O)n(C)c12.
What is the InChIKey of 4-chloro-7-methoxy-1-methyl-3-propan-2-ylindole-2-carboxylic acid?
The InChIKey is GJNTXQMXCPQMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-7(2)10-11-8(15)5-6-9(19-4)12(11)16(3)13(10)14(17)18/h5-7H,1-4H3,(H,17,18).
What are the key properties of 4-chloro-7-methoxy-1-methyl-3-propan-2-ylindole-2-carboxylic acid?
4-chloro-7-methoxy-1-methyl-3-propan-2-ylindole-2-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-methoxy-1-methyl-3-propan-2-ylindole-2-carboxylic acid is sourced from PubChem (CID 84642947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).