4-bromo-1-(1H-indol-7-yl)butane-1,2-diol

C12H14BrNO2 — CID 171892180

IUPAC4-bromo-1-(1H-indol-7-yl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1cccc2cc[nH]c12
InChIInChI=1S/C12H14BrNO2/c13-6-4-10(15)12(16)9-3-1-2-8-5-7-14-11(8)9/h1-3,5,7,10,12,14-16H,4,6H2
InChIKeyKACIZHXLXGIWMS-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.35
Rot. Bonds4

About 4-bromo-1-(1H-indol-7-yl)butane-1,2-diol

4-bromo-1-(1H-indol-7-yl)butane-1,2-diol (PubChem CID 171892180) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 4-bromo-1-(1H-indol-7-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(1H-indol-7-yl)butane-1,2-diol
PubChem CID171892180
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name4-bromo-1-(1H-indol-7-yl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1cccc2cc[nH]c12
InChIInChI=1S/C12H14BrNO2/c13-6-4-10(15)12(16)9-3-1-2-8-5-7-14-11(8)9/h1-3,5,7,10,12,14-16H,4,6H2
InChIKeyKACIZHXLXGIWMS-UHFFFAOYSA-N
XLogP2.35
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.35
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

1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol
CID 171874263
4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol
CID 171892168
2,3-dihydroxy-3-(1H-indol-7-yl)propanenitrile
CID 171870401
4-bromo-1-isoquinolin-5-ylbutane-1,2-diol
CID 171892229
1-(1H-indol-7-yl)ethanamine
CID 68767780
2-hydroxy-2-(1H-indol-7-yl)acetic acid
CID 82403712
4-amino-4-(1H-indol-7-yl)butanoic acid
CID 82614845
(1S)-1-(1H-indol-7-yl)propan-1-amine
CID 55254624
2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde
CID 171891883
(3S)-3-(1H-indol-7-yl)butanoic acid
CID 96762196
4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol
CID 171893069
4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol
CID 171892768

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(1H-indol-7-yl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(1H-indol-7-yl)butane-1,2-diol (CID 171892180) is 4-bromo-1-(1H-indol-7-yl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(1H-indol-7-yl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(1H-indol-7-yl)butane-1,2-diol is OC(CCBr)C(O)c1cccc2cc[nH]c12.
What is the InChIKey of 4-bromo-1-(1H-indol-7-yl)butane-1,2-diol?
The InChIKey is KACIZHXLXGIWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c13-6-4-10(15)12(16)9-3-1-2-8-5-7-14-11(8)9/h1-3,5,7,10,12,14-16H,4,6H2.
What are the key properties of 4-bromo-1-(1H-indol-7-yl)butane-1,2-diol?
4-bromo-1-(1H-indol-7-yl)butane-1,2-diol has a molecular weight of 284.15 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(1H-indol-7-yl)butane-1,2-diol is sourced from PubChem (CID 171892180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).