3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol

C17H16BrNO2 — CID 171861369

IUPAC3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol
SMILESOC(CBr)C(O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C17H16BrNO2/c18-10-14(20)17(21)15-12-8-4-5-9-13(12)19-16(15)11-6-2-1-3-7-11/h1-9,14,17,19-21H,10H2
InChIKeySZVFSZVXIZZYMQ-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.62
Rot. Bonds4

About 3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol

3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol (PubChem CID 171861369) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol
PubChem CID171861369
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol
SMILESOC(CBr)C(O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C17H16BrNO2/c18-10-14(20)17(21)15-12-8-4-5-9-13(12)19-16(15)11-6-2-1-3-7-11/h1-9,14,17,19-21H,10H2
InChIKeySZVFSZVXIZZYMQ-UHFFFAOYSA-N
XLogP3.62
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2-phenyl-1H-indol-3-yl)propan-1-ol
CID 82758235
3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid
CID 171892838
(S)-(2-phenyl-1H-indol-3-yl)-pyridin-4-ylmethanol
CID 7150227
1,1,1-trifluoro-3-phenyl-3-(2-phenyl-1H-indol-3-yl)propan-2-ol
CID 155547914
1-(2-methyl-1H-indol-3-yl)propane-1,2,3-triol
CID 170819227
9H-carbazole;propane-1,1-diol
CID 19846299
methyl (2R)-2-(2-phenyl-1H-indol-3-yl)propanoate
CID 146165176
[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]urea
CID 118908898
2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 102436901
3-fluoro-2-phenyl-1H-indole
CID 141242496
dibenzyl 2-[(4-bromophenyl)-(2-phenyl-1H-indol-3-yl)methyl]propanedioate
CID 141456190
9H-carbazole;ethane
CID 91098062

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol (CID 171861369) is 3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol is OC(CBr)C(O)c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol?
The InChIKey is SZVFSZVXIZZYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-10-14(20)17(21)15-12-8-4-5-9-13(12)19-16(15)11-6-2-1-3-7-11/h1-9,14,17,19-21H,10H2.
What are the key properties of 3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol?
3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol has a molecular weight of 346.22 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol is sourced from PubChem (CID 171861369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).