1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid

C18H17NO4 — CID 120691291

IUPAC1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCOCc1cccc(C(=O)N2CC(C(=O)O)c3ccccc32)c1
InChIInChI=1S/C18H17NO4/c1-23-11-12-5-4-6-13(9-12)17(20)19-10-15(18(21)22)14-7-2-3-8-16(14)19/h2-9,15H,10-11H2,1H3,(H,21,22)
InChIKeyXUIGQHRAQJLSMC-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.66
Rot. Bonds4

About 1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid

1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 120691291) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID120691291
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCOCc1cccc(C(=O)N2CC(C(=O)O)c3ccccc32)c1
InChIInChI=1S/C18H17NO4/c1-23-11-12-5-4-6-13(9-12)17(20)19-10-15(18(21)22)14-7-2-3-8-16(14)19/h2-9,15H,10-11H2,1H3,(H,21,22)
InChIKeyXUIGQHRAQJLSMC-UHFFFAOYSA-N
XLogP2.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid
CID 124609772
(3R)-1-(4-methoxybenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124609676
1-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691158
1-(2-phenylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80563027
(3S)-1-[3-(3-methoxyphenyl)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 124609743
1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691484
1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564506
1-(4-propan-2-ylbenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691674
(3R)-1-[(2R)-2-phenylmethoxypropanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 125140823
4-[3-(methoxymethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
CID 26263034
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 9209986
1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691790

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid (CID 120691291) is 1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid is COCc1cccc(C(=O)N2CC(C(=O)O)c3ccccc32)c1.
What is the InChIKey of 1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is XUIGQHRAQJLSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-23-11-12-5-4-6-13(9-12)17(20)19-10-15(18(21)22)14-7-2-3-8-16(14)19/h2-9,15H,10-11H2,1H3,(H,21,22).
What are the key properties of 1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid?
1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 120691291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).