2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid

C20H19NO4 — CID 91690627

IUPAC2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid
SMILESCCCOc1cccc(C(=O)n2c(C)c(C(=O)O)c3ccccc32)c1
InChIInChI=1S/C20H19NO4/c1-3-11-25-15-8-6-7-14(12-15)19(22)21-13(2)18(20(23)24)16-9-4-5-10-17(16)21/h4-10,12H,3,11H2,1-2H3,(H,23,24)
InChIKeyLCKBHEALGNWTSC-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.13
Rot. Bonds5

About 2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid

2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid (PubChem CID 91690627) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid
PubChem CID91690627
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid
SMILESCCCOc1cccc(C(=O)n2c(C)c(C(=O)O)c3ccccc32)c1
InChIInChI=1S/C20H19NO4/c1-3-11-25-15-8-6-7-14(12-15)19(22)21-13(2)18(20(23)24)16-9-4-5-10-17(16)21/h4-10,12H,3,11H2,1-2H3,(H,23,24)
InChIKeyLCKBHEALGNWTSC-UHFFFAOYSA-N
XLogP4.13
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(naphthalene-2-carbonyl)indole-3-carboxylic acid
CID 91690277
1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide
CID 91690683
1-(3-chloro-4-methoxybenzoyl)-2-methylindole-3-carboxylic acid
CID 91690715
(4-phenylpiperazin-1-yl)-(3-propoxyphenyl)methanone
CID 17175869
3-propoxybenzamide
CID 22311435
N'-benzoyl-3-propoxybenzohydrazide
CID 4960188
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
1-(3-propoxybenzoyl)piperidine-2-carboxylic acid
CID 62406215
2-(3-propoxybenzoyl)oxybenzoic acid
CID 54854800
[(3R)-3-aminopyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 81469149
1-(2-methyl-1-phenyl-5-propoxyindol-3-yl)ethanone
CID 46891660

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid (CID 91690627) is 2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid is CCCOc1cccc(C(=O)n2c(C)c(C(=O)O)c3ccccc32)c1.
What is the InChIKey of 2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid?
The InChIKey is LCKBHEALGNWTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-3-11-25-15-8-6-7-14(12-15)19(22)21-13(2)18(20(23)24)16-9-4-5-10-17(16)21/h4-10,12H,3,11H2,1-2H3,(H,23,24).
What are the key properties of 2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid?
2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid is sourced from PubChem (CID 91690627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).