1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone

C24H24ClN3O — CID 158070918

IUPAC1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone
SMILES[C-]#[N+]c1cc2c(-c3cncc(C)c3Cl)cn(C3CCC(C(C)=O)CC3)c2cc1C
InChIInChI=1S/C24H24ClN3O/c1-14-9-23-19(10-22(14)26-4)21(20-12-27-11-15(2)24(20)25)13-28(23)18-7-5-17(6-8-18)16(3)29/h9-13,17-18H,5-8H2,1-3H3
InChIKeyCZGMUNSPCIZBNB-UHFFFAOYSA-N
MW405.93 g/mol
LogP6.84
Rot. Bonds3

About 1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone

1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone (PubChem CID 158070918) has the molecular formula C24H24ClN3O and a molecular weight of 405.93 g/mol. Its IUPAC name is 1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone
PubChem CID158070918
Molecular FormulaC24H24ClN3O
Molecular Weight405.93 g/mol
Exact Mass405.16
IUPAC Name1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone
SMILES[C-]#[N+]c1cc2c(-c3cncc(C)c3Cl)cn(C3CCC(C(C)=O)CC3)c2cc1C
InChIInChI=1S/C24H24ClN3O/c1-14-9-23-19(10-22(14)26-4)21(20-12-27-11-15(2)24(20)25)13-28(23)18-7-5-17(6-8-18)16(3)29/h9-13,17-18H,5-8H2,1-3H3
InChIKeyCZGMUNSPCIZBNB-UHFFFAOYSA-N
XLogP6.84
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone with MolForge

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Related Compounds

4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine
CID 161070459
bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol)
CID 160784970
3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate
CID 160733254
(1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine
CID 161482786
1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate
CID 159559391
4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one
CID 158103657
3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxycyclopentyl)-6-methylindole-5-carbonitrile
CID 134395110
3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
CID 154628646
1-(1-cyclopropyl-5-methylindol-3-yl)ethanone
CID 115028386
7-amino-6-chloro-1-cyclopropyl-8-fluoro-3-methylquinolin-4-one
CID 57066161
6,7-dichloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 13385164
7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 171356396

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone?
The IUPAC name of 1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone (CID 158070918) is 1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone?
The canonical SMILES for 1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone is [C-]#[N+]c1cc2c(-c3cncc(C)c3Cl)cn(C3CCC(C(C)=O)CC3)c2cc1C.
What is the InChIKey of 1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone?
The InChIKey is CZGMUNSPCIZBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O/c1-14-9-23-19(10-22(14)26-4)21(20-12-27-11-15(2)24(20)25)13-28(23)18-7-5-17(6-8-18)16(3)29/h9-13,17-18H,5-8H2,1-3H3.
What are the key properties of 1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone?
1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone has a molecular weight of 405.93 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone is sourced from PubChem (CID 158070918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).