1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol

C18H21ClN4O3 — CID 141290215

IUPAC1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol
SMILESCC(O)(CCCCC1C=Nc2ccccc21)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C18H21ClN4O3/c1-18(24,12-22-11-16(23(25)26)21-17(22)19)9-5-4-6-13-10-20-15-8-3-2-7-14(13)15/h2-3,7-8,10-11,13,24H,4-6,9,12H2,1H3
InChIKeyQYACNIQQFGWSFY-UHFFFAOYSA-N
MW376.84 g/mol
LogP4.26
Rot. Bonds8

About 1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol

1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol (PubChem CID 141290215) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol
PubChem CID141290215
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol
SMILESCC(O)(CCCCC1C=Nc2ccccc21)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C18H21ClN4O3/c1-18(24,12-22-11-16(23(25)26)21-17(22)19)9-5-4-6-13-10-20-15-8-3-2-7-14(13)15/h2-3,7-8,10-11,13,24H,4-6,9,12H2,1H3
InChIKeyQYACNIQQFGWSFY-UHFFFAOYSA-N
XLogP4.26
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol?
The IUPAC name of 1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol (CID 141290215) is 1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol.
What is the SMILES notation for 1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol?
The canonical SMILES for 1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol is CC(O)(CCCCC1C=Nc2ccccc21)Cn1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of 1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol?
The InChIKey is QYACNIQQFGWSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-18(24,12-22-11-16(23(25)26)21-17(22)19)9-5-4-6-13-10-20-15-8-3-2-7-14(13)15/h2-3,7-8,10-11,13,24H,4-6,9,12H2,1H3.
What are the key properties of 1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol?
1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol has a molecular weight of 376.84 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol is sourced from PubChem (CID 141290215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).