4-chloro-1-(1H-indol-6-yl)butane-1,2-diol

C12H14ClNO2 — CID 171893972

IUPAC4-chloro-1-(1H-indol-6-yl)butane-1,2-diol
SMILESOC(CCCl)C(O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C12H14ClNO2/c13-5-3-11(15)12(16)9-2-1-8-4-6-14-10(8)7-9/h1-2,4,6-7,11-12,14-16H,3,5H2
InChIKeyZDFUKRJEWJYJDW-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.19
Rot. Bonds4

About 4-chloro-1-(1H-indol-6-yl)butane-1,2-diol

4-chloro-1-(1H-indol-6-yl)butane-1,2-diol (PubChem CID 171893972) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 4-chloro-1-(1H-indol-6-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(1H-indol-6-yl)butane-1,2-diol
PubChem CID171893972
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name4-chloro-1-(1H-indol-6-yl)butane-1,2-diol
SMILESOC(CCCl)C(O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C12H14ClNO2/c13-5-3-11(15)12(16)9-2-1-8-4-6-14-10(8)7-9/h1-2,4,6-7,11-12,14-16H,3,5H2
InChIKeyZDFUKRJEWJYJDW-UHFFFAOYSA-N
XLogP2.19
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1H-indol-6-yl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(1H-indol-6-yl)butane-1,2-diol (CID 171893972) is 4-chloro-1-(1H-indol-6-yl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(1H-indol-6-yl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(1H-indol-6-yl)butane-1,2-diol is OC(CCCl)C(O)c1ccc2cc[nH]c2c1.
What is the InChIKey of 4-chloro-1-(1H-indol-6-yl)butane-1,2-diol?
The InChIKey is ZDFUKRJEWJYJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-5-3-11(15)12(16)9-2-1-8-4-6-14-10(8)7-9/h1-2,4,6-7,11-12,14-16H,3,5H2.
What are the key properties of 4-chloro-1-(1H-indol-6-yl)butane-1,2-diol?
4-chloro-1-(1H-indol-6-yl)butane-1,2-diol has a molecular weight of 239.70 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1H-indol-6-yl)butane-1,2-diol is sourced from PubChem (CID 171893972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).