1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid

C18H17NO3 — CID 43825951

IUPAC1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCc1ccc(C(=O)N2c3ccccc3CC2C(=O)O)cc1C
InChIInChI=1S/C18H17NO3/c1-11-7-8-14(9-12(11)2)17(20)19-15-6-4-3-5-13(15)10-16(19)18(21)22/h3-9,16H,10H2,1-2H3,(H,21,22)
InChIKeyPMEDKTIFOBUOJG-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.96
Rot. Bonds2

About 1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid

1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 43825951) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID43825951
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCc1ccc(C(=O)N2c3ccccc3CC2C(=O)O)cc1C
InChIInChI=1S/C18H17NO3/c1-11-7-8-14(9-12(11)2)17(20)19-15-6-4-3-5-13(15)10-16(19)18(21)22/h3-9,16H,10H2,1-2H3,(H,21,22)
InChIKeyPMEDKTIFOBUOJG-UHFFFAOYSA-N
XLogP2.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-4-methylbenzoyl)-2,3-dihydroindole-2-carboxylic acid
CID 43825942
(2R)-1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxamide
CID 40829167
1-(3,4-dimethoxybenzoyl)-2,3-dihydroindole-2-carboxylic acid
CID 118856568
1-(5-methylfuran-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 114818785
(2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid
CID 28978868
(2S)-1-benzoyl-N-(3,4-dimethylphenyl)-2,3-dihydroindole-2-carboxamide
CID 92710318
1-(furan-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 43196856
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
(2S)-1-(6-chloropyridine-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 61144897
(2S)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 66126249
(2S)-1-(3-methylbenzoyl)-2,3-dihydroindole-2-carboxamide
CID 41428724
1-(3-chloro-4-methylthiophene-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 103399961

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid (CID 43825951) is 1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid is Cc1ccc(C(=O)N2c3ccccc3CC2C(=O)O)cc1C.
What is the InChIKey of 1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is PMEDKTIFOBUOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-11-7-8-14(9-12(11)2)17(20)19-15-6-4-3-5-13(15)10-16(19)18(21)22/h3-9,16H,10H2,1-2H3,(H,21,22).
What are the key properties of 1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid?
1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 43825951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).