1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid

C16H14BrNO2 — CID 22106730

IUPAC1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2cc(Br)ccc2N1Cc1ccccc1
InChIInChI=1S/C16H14BrNO2/c17-13-6-7-14-12(8-13)9-15(16(19)20)18(14)10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,19,20)
InChIKeyBUAYYJGVDGRLKI-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.46
Rot. Bonds3

About 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid

1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid (PubChem CID 22106730) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid
PubChem CID22106730
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2cc(Br)ccc2N1Cc1ccccc1
InChIInChI=1S/C16H14BrNO2/c17-13-6-7-14-12(8-13)9-15(16(19)20)18(14)10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,19,20)
InChIKeyBUAYYJGVDGRLKI-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate
CID 54545913
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661
1-propyl-2,3-dihydroindole-2-carboxylic acid
CID 80566723
1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid
CID 117200842
tert-butyl N-(1-benzyl-6-bromo-3,4-dihydro-2H-quinolin-3-yl)carbamate
CID 59297053
1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 80565337
1-benzyl-6-chloro-3,4-dihydro-2H-quinoline-2-carboxamide
CID 173155024
2-(4-benzylpiperazin-1-yl)-5-bromophenol
CID 46737219
1-(3-fluoropropyl)-2,3-dihydroindole-2-carboxylic acid
CID 81113053
2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid
CID 117201245
N-(1-benzyl-6-bromo-3,4-dihydro-2H-quinolin-3-yl)benzenesulfonamide
CID 59778201
1-(1,2-oxazol-5-ylmethyl)-2,3-dihydroindole-2-carboxylic acid
CID 80566932

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid (CID 22106730) is 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid is O=C(O)C1Cc2cc(Br)ccc2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is BUAYYJGVDGRLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c17-13-6-7-14-12(8-13)9-15(16(19)20)18(14)10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,19,20).
What are the key properties of 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid?
1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 332.20 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 22106730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).