4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol

C23H22ClFN2O — CID 158858243

IUPAC4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol
SMILES[C-]#[N+]c1cc2c(-c3ccc(F)c(C)c3Cl)cn(C3CCC(O)CC3)c2cc1C
InChIInChI=1S/C23H22ClFN2O/c1-13-10-22-18(11-21(13)26-3)19(17-8-9-20(25)14(2)23(17)24)12-27(22)15-4-6-16(28)7-5-15/h8-12,15-16,28H,4-7H2,1-2H3
InChIKeyWYQSHMASWJIILZ-UHFFFAOYSA-N
MW396.89 g/mol
LogP6.74
Rot. Bonds2

About 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol

4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol (PubChem CID 158858243) has the molecular formula C23H22ClFN2O and a molecular weight of 396.89 g/mol. Its IUPAC name is 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol
PubChem CID158858243
Molecular FormulaC23H22ClFN2O
Molecular Weight396.89 g/mol
Exact Mass396.14
IUPAC Name4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol
SMILES[C-]#[N+]c1cc2c(-c3ccc(F)c(C)c3Cl)cn(C3CCC(O)CC3)c2cc1C
InChIInChI=1S/C23H22ClFN2O/c1-13-10-22-18(11-21(13)26-3)19(17-8-9-20(25)14(2)23(17)24)12-27(22)15-4-6-16(28)7-5-15/h8-12,15-16,28H,4-7H2,1-2H3
InChIKeyWYQSHMASWJIILZ-UHFFFAOYSA-N
XLogP6.74
TPSA29.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.89
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol (CID 158858243) is 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol is [C-]#[N+]c1cc2c(-c3ccc(F)c(C)c3Cl)cn(C3CCC(O)CC3)c2cc1C.
What is the InChIKey of 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol?
The InChIKey is WYQSHMASWJIILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O/c1-13-10-22-18(11-21(13)26-3)19(17-8-9-20(25)14(2)23(17)24)12-27(22)15-4-6-16(28)7-5-15/h8-12,15-16,28H,4-7H2,1-2H3.
What are the key properties of 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol?
4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol has a molecular weight of 396.89 g/mol, XLogP of 6.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 158858243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).