5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde

C13H14BrNO3 — CID 171892798

IUPAC5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2ccc(C(O)C(O)CCBr)cc12
InChIInChI=1S/C13H14BrNO3/c14-4-3-12(17)13(18)8-1-2-11-10(5-8)9(7-16)6-15-11/h1-2,5-7,12-13,15,17-18H,3-4H2
InChIKeyVPVPTYWECDHDFJ-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.16
Rot. Bonds5

About 5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde

5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde (PubChem CID 171892798) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde
PubChem CID171892798
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2ccc(C(O)C(O)CCBr)cc12
InChIInChI=1S/C13H14BrNO3/c14-4-3-12(17)13(18)8-1-2-11-10(5-8)9(7-16)6-15-11/h1-2,5-7,12-13,15,17-18H,3-4H2
InChIKeyVPVPTYWECDHDFJ-UHFFFAOYSA-N
XLogP2.16
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 171873061
3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde
CID 171891629
5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one
CID 171893071
5-(fluoromethyl)-1H-indole-3-carbaldehyde
CID 163735426
5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde
CID 96602958
2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde
CID 171891895
6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one
CID 171894817
6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one
CID 171892829
4-bromo-1-naphthalen-2-ylbutane-1,2-diol
CID 171892195
4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde
CID 171859899
5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde
CID 171859881
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde?
The IUPAC name of 5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde (CID 171892798) is 5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde is O=Cc1c[nH]c2ccc(C(O)C(O)CCBr)cc12.
What is the InChIKey of 5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde?
The InChIKey is VPVPTYWECDHDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-4-3-12(17)13(18)8-1-2-11-10(5-8)9(7-16)6-15-11/h1-2,5-7,12-13,15,17-18H,3-4H2.
What are the key properties of 5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde?
5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde has a molecular weight of 312.16 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 171892798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).