(1S)-1-(5-chloro-1-methylindol-2-yl)-6-(3-chlorophenyl)hexan-1-ol

C21H23Cl2NO — CID 122600353

IUPAC(1S)-1-(5-chloro-1-methylindol-2-yl)-6-(3-chlorophenyl)hexan-1-ol
SMILESCn1c([C@@H](O)CCCCCc2cccc(Cl)c2)cc2cc(Cl)ccc21
InChIInChI=1S/C21H23Cl2NO/c1-24-19-11-10-18(23)13-16(19)14-20(24)21(25)9-4-2-3-6-15-7-5-8-17(22)12-15/h5,7-8,10-14,21,25H,2-4,6,9H2,1H3/t21-/m0/s1
InChIKeyVPYKVQHPJUPTCC-NRFANRHFSA-N
MW376.33 g/mol
LogP6.32
Rot. Bonds7

About (1S)-1-(5-chloro-1-methylindol-2-yl)-6-(3-chlorophenyl)hexan-1-ol

(1S)-1-(5-chloro-1-methylindol-2-yl)-6-(3-chlorophenyl)hexan-1-ol (PubChem CID 122600353) has the molecular formula C21H23Cl2NO and a molecular weight of 376.33 g/mol. Its IUPAC name is (1S)-1-(5-chloro-1-methylindol-2-yl)-6-(3-chlorophenyl)hexan-1-ol.

Molecular Properties

Compound Name(1S)-1-(5-chloro-1-methylindol-2-yl)-6-(3-chlorophenyl)hexan-1-ol
PubChem CID122600353
Molecular FormulaC21H23Cl2NO
Molecular Weight376.33 g/mol
Exact Mass375.12
IUPAC Name(1S)-1-(5-chloro-1-methylindol-2-yl)-6-(3-chlorophenyl)hexan-1-ol
SMILESCn1c([C@@H](O)CCCCCc2cccc(Cl)c2)cc2cc(Cl)ccc21
InChIInChI=1S/C21H23Cl2NO/c1-24-19-11-10-18(23)13-16(19)14-20(24)21(25)9-4-2-3-6-15-7-5-8-17(22)12-15/h5,7-8,10-14,21,25H,2-4,6,9H2,1H3/t21-/m0/s1
InChIKeyVPYKVQHPJUPTCC-NRFANRHFSA-N
XLogP6.32
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.33
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(7-methyloctyl)benzene
CID 168947295
5-(5-chloro-1-methylindol-2-yl)pentyl-triphenylphosphanium
CID 122600319
2-(5-chloro-1-methylindol-2-yl)-2-hydroxyacetic acid
CID 115072026
1-chloro-3-octylbenzene
CID 11458768
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588231
1-(3-chlorophenyl)-6-methylheptan-4-ol
CID 141283278
1-(3-chlorophenyl)-4-phenylbutan-1-ol
CID 55096467
(5-chloro-1-methylindol-2-yl)-triethylsilane
CID 167452826
7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047702
1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene
CID 131860651
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947336
(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid
CID 168947133

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-chloro-1-methylindol-2-yl)-6-(3-chlorophenyl)hexan-1-ol?
The IUPAC name of (1S)-1-(5-chloro-1-methylindol-2-yl)-6-(3-chlorophenyl)hexan-1-ol (CID 122600353) is (1S)-1-(5-chloro-1-methylindol-2-yl)-6-(3-chlorophenyl)hexan-1-ol.
What is the SMILES notation for (1S)-1-(5-chloro-1-methylindol-2-yl)-6-(3-chlorophenyl)hexan-1-ol?
The canonical SMILES for (1S)-1-(5-chloro-1-methylindol-2-yl)-6-(3-chlorophenyl)hexan-1-ol is Cn1c([C@@H](O)CCCCCc2cccc(Cl)c2)cc2cc(Cl)ccc21.
What is the InChIKey of (1S)-1-(5-chloro-1-methylindol-2-yl)-6-(3-chlorophenyl)hexan-1-ol?
The InChIKey is VPYKVQHPJUPTCC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23Cl2NO/c1-24-19-11-10-18(23)13-16(19)14-20(24)21(25)9-4-2-3-6-15-7-5-8-17(22)12-15/h5,7-8,10-14,21,25H,2-4,6,9H2,1H3/t21-/m0/s1.
What are the key properties of (1S)-1-(5-chloro-1-methylindol-2-yl)-6-(3-chlorophenyl)hexan-1-ol?
(1S)-1-(5-chloro-1-methylindol-2-yl)-6-(3-chlorophenyl)hexan-1-ol has a molecular weight of 376.33 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-chloro-1-methylindol-2-yl)-6-(3-chlorophenyl)hexan-1-ol is sourced from PubChem (CID 122600353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).