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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Related Compounds

3-amino-1-(1H-indol-6-yl)propane-1,2-diol
CID 170828204
methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate
CID 171895762
(1S,2R)-1-amino-1-(1H-indol-6-yl)pentan-2-ol
CID 171268293
(1R,2S)-1-amino-1-(1H-indol-6-yl)pentan-2-ol
CID 171262620
4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol
CID 171894610
1-(1H-indol-6-yl)propane-1,3-diamine
CID 131197541
(1R,2S)-1-amino-1-(1H-indol-6-yl)hexan-2-ol;hydrochloride
CID 171262623
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol
CID 171893991
N-[3,4-dihydroxy-4-(1H-indol-5-yl)butyl]acetamide
CID 171883218
(1S,2R)-1-amino-1-(1H-indol-6-yl)propan-2-ol
CID 131064485
1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
CID 171893590
3-(1H-indol-6-yl)butan-1-amine
CID 82602760

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).