2-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylbenzamide

C17H16BrNO2 — CID 103862955

IUPAC2-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1
InChIInChI=1S/C17H16BrNO2/c1-10-6-7-14(18)13(8-10)17(21)19-16-12-5-3-2-4-11(12)9-15(16)20/h2-8,15-16,20H,9H2,1H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyTUVWFQFJRICTLL-CVEARBPZSA-N
MW346.22 g/mol
LogP3.15
Rot. Bonds2

About 2-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylbenzamide

2-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylbenzamide (PubChem CID 103862955) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 2-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylbenzamide
PubChem CID103862955
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name2-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1
InChIInChI=1S/C17H16BrNO2/c1-10-6-7-14(18)13(8-10)17(21)19-16-12-5-3-2-4-11(12)9-15(16)20/h2-8,15-16,20H,9H2,1H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyTUVWFQFJRICTLL-CVEARBPZSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylbenzamide
CID 106509864
2-bromo-N-(2,3-dihydro-1H-inden-2-yl)-5-methylbenzamide
CID 104693584
5-bromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-methylbenzamide
CID 65311609
2,4-dibromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103883197
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylbenzamide
CID 103625677
2-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methylbenzamide
CID 80711787
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,3-dimethylbenzamide
CID 103816856
4-bromo-3-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103860602
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-methyl-1H-pyrrole-3-carboxamide
CID 111829594
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylthiophene-3-carboxamide
CID 97065228
3-bromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzamide
CID 61368559
2,3-difluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzamide
CID 62660008

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylbenzamide?
The IUPAC name of 2-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylbenzamide (CID 103862955) is 2-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylbenzamide is Cc1ccc(Br)c(C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1.
What is the InChIKey of 2-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylbenzamide?
The InChIKey is TUVWFQFJRICTLL-CVEARBPZSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-10-6-7-14(18)13(8-10)17(21)19-16-12-5-3-2-4-11(12)9-15(16)20/h2-8,15-16,20H,9H2,1H3,(H,19,21)/t15-,16+/m1/s1.
What are the key properties of 2-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylbenzamide?
2-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylbenzamide has a molecular weight of 346.22 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylbenzamide is sourced from PubChem (CID 103862955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).