1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid

C18H14ClNO4 — CID 91690715

IUPAC1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid
SMILESCOc1ccc(C(=O)n2c(C)c(C(=O)O)c3ccccc32)cc1Cl
InChIInChI=1S/C18H14ClNO4/c1-10-16(18(22)23)12-5-3-4-6-14(12)20(10)17(21)11-7-8-15(24-2)13(19)9-11/h3-9H,1-2H3,(H,22,23)
InChIKeyDWTONRUUHMMRBQ-UHFFFAOYSA-N
MW343.77 g/mol
LogP4.00
Rot. Bonds3

About 1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid

1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid (PubChem CID 91690715) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid
PubChem CID91690715
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid
SMILESCOc1ccc(C(=O)n2c(C)c(C(=O)O)c3ccccc32)cc1Cl
InChIInChI=1S/C18H14ClNO4/c1-10-16(18(22)23)12-5-3-4-6-14(12)20(10)17(21)11-7-8-15(24-2)13(19)9-11/h3-9H,1-2H3,(H,22,23)
InChIKeyDWTONRUUHMMRBQ-UHFFFAOYSA-N
XLogP4.00
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid (CID 91690715) is 1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid is COc1ccc(C(=O)n2c(C)c(C(=O)O)c3ccccc32)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid?
The InChIKey is DWTONRUUHMMRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-10-16(18(22)23)12-5-3-4-6-14(12)20(10)17(21)11-7-8-15(24-2)13(19)9-11/h3-9H,1-2H3,(H,22,23).
What are the key properties of 1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid?
1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid has a molecular weight of 343.77 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid is sourced from PubChem (CID 91690715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).