3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid

C13H14BrNO4 — CID 171892838

IUPAC3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1C(O)C(O)CCBr
InChIInChI=1S/C13H14BrNO4/c14-6-5-9(16)12(17)10-7-3-1-2-4-8(7)15-11(10)13(18)19/h1-4,9,12,15-17H,5-6H2,(H,18,19)
InChIKeyKCPNCUOLDVWCKF-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.05
Rot. Bonds5

About 3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid

3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid (PubChem CID 171892838) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid
PubChem CID171892838
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1C(O)C(O)CCBr
InChIInChI=1S/C13H14BrNO4/c14-6-5-9(16)12(17)10-7-3-1-2-4-8(7)15-11(10)13(18)19/h1-4,9,12,15-17H,5-6H2,(H,18,19)
InChIKeyKCPNCUOLDVWCKF-UHFFFAOYSA-N
XLogP2.05
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid
CID 170824785
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid
CID 170832944
3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid
CID 171864883
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid
CID 171887462
3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid
CID 54302690
3-bromo-1-(2-phenyl-1H-indol-3-yl)propane-1,2-diol
CID 171861369
1-anthracen-9-yl-4-bromobutane-1,2-diol
CID 171893034
4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol
CID 171892749
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
9H-carbazole;carbonic acid
CID 67577328
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708
3-benzoyl-1H-indole-2-carboxylic acid
CID 22917099

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid (CID 171892838) is 3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccccc2c1C(O)C(O)CCBr.
What is the InChIKey of 3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid?
The InChIKey is KCPNCUOLDVWCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c14-6-5-9(16)12(17)10-7-3-1-2-4-8(7)15-11(10)13(18)19/h1-4,9,12,15-17H,5-6H2,(H,18,19).
What are the key properties of 3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid?
3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid has a molecular weight of 328.16 g/mol, XLogP of 2.05, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171892838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).