1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid

C14H12BrNO2S — CID 80565505

IUPAC1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(Br)cs2)c2ccccc21
InChIInChI=1S/C14H12BrNO2S/c15-9-5-10(19-8-9)6-16-7-12(14(17)18)11-3-1-2-4-13(11)16/h1-5,8,12H,6-7H2,(H,17,18)
InChIKeySDBXKSSWFSRMPE-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.70
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid

1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80565505) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID80565505
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(Br)cs2)c2ccccc21
InChIInChI=1S/C14H12BrNO2S/c15-9-5-10(19-8-9)6-16-7-12(14(17)18)11-3-1-2-4-13(11)16/h1-5,8,12H,6-7H2,(H,17,18)
InChIKeySDBXKSSWFSRMPE-UHFFFAOYSA-N
XLogP3.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903137
1-(2-amino-2-oxoethyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565297
1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565810
1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565498
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565615
1-[2-(methylamino)-2-oxoethyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565760
1-[(4-fluoro-2-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 114346535
1-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 115982221
1-[2-(dimethylamino)ethyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565757
1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565678
1-[2-(cyclopentylamino)-2-oxoethyl]-2,3-dihydroindole-3-carboxylic acid
CID 80563640
1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564888

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid (CID 80565505) is 1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid is O=C(O)C1CN(Cc2cc(Br)cs2)c2ccccc21.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is SDBXKSSWFSRMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c15-9-5-10(19-8-9)6-16-7-12(14(17)18)11-3-1-2-4-13(11)16/h1-5,8,12H,6-7H2,(H,17,18).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid?
1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 338.23 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80565505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).