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

C24H25FN2O — CID 158858244

IUPAC4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol
SMILES[C-]#[N+]c1cc2c(-c3c(F)ccc(C)c3C)cn(C3CCC(O)CC3)c2cc1C
InChIInChI=1S/C24H25FN2O/c1-14-5-10-21(25)24(16(14)3)20-13-27(17-6-8-18(28)9-7-17)23-11-15(2)22(26-4)12-19(20)23/h5,10-13,17-18,28H,6-9H2,1-3H3
InChIKeyJPPJVIKXFRYWPQ-UHFFFAOYSA-N
MW376.48 g/mol
LogP6.40
Rot. Bonds2

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

4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol (PubChem CID 158858244) has the molecular formula C24H25FN2O and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol
PubChem CID158858244
Molecular FormulaC24H25FN2O
Molecular Weight376.48 g/mol
Exact Mass376.20
IUPAC Name4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol
SMILES[C-]#[N+]c1cc2c(-c3c(F)ccc(C)c3C)cn(C3CCC(O)CC3)c2cc1C
InChIInChI=1S/C24H25FN2O/c1-14-5-10-21(25)24(16(14)3)20-13-27(17-6-8-18(28)9-7-17)23-11-15(2)22(26-4)12-19(20)23/h5,10-13,17-18,28H,6-9H2,1-3H3
InChIKeyJPPJVIKXFRYWPQ-UHFFFAOYSA-N
XLogP6.40
TPSA29.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 56.40
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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Related Compounds

(1S,2R)-1-(3-fluorophenyl)-1-(3-methyl-1H-indol-1-yl)-3-(methylamino)propan-2-ol
CID 44626374
(1S,2R)-1-(3-fluorophenyl)-1-(4-methyl-1H-indol-1-yl)-3-(methylamino)propan-2-ol
CID 45483063
(1S,2R)-1-(3-fluorophenyl)-1-(7-methyl-1H-indol-1-yl)-3-(methylamino)propan-2-ol
CID 45483079
(1S,2R)-1-(3-ethyl-1H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 45483094
US9682968, Example-5-2
CID 90468038
US9682968, Example-2b(+)
CID 117822670
3-(3-Amino-2-methylphenyl)-1-(trans-4-hydroxycyclohexyl)-6-methyl-1H-indole-5-carbonitrile
CID 130201615
3-(3-Amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile
CID 134395060
3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
CID 134395087
N-[(2,4-dimethylphenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine
CID 25147243
N-(2,4-Dimethylbenzyl)-3-[1-(4-fluorophenyl)-1H-indol-3-yl]-N-methylpropan-1-amine
CID 44579871
N-(2,4-Dimethylbenzyl)-4-[1-(4-fluorophenyl)-1H-indol-3-yl]-N-methylbutan-1-amine
CID 44579934

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol (CID 158858244) is 4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol is [C-]#[N+]c1cc2c(-c3c(F)ccc(C)c3C)cn(C3CCC(O)CC3)c2cc1C.
What is the InChIKey of 4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol?
The InChIKey is JPPJVIKXFRYWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O/c1-14-5-10-21(25)24(16(14)3)20-13-27(17-6-8-18(28)9-7-17)23-11-15(2)22(26-4)12-19(20)23/h5,10-13,17-18,28H,6-9H2,1-3H3.
What are the key properties of 4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol?
4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol has a molecular weight of 376.48 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 158858244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).