13-cyclohexyl-N-[dimethylamino(dimethylidene)-λ6-sulfanyl]-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;2-[ethenyl(methyl)amino]ethanol

C36H52N4O2S — CID 143427050

IUPAC13-cyclohexyl-N-[dimethylamino(dimethylidene)-λ6-sulfanyl]-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;2-[ethenyl(methyl)amino]ethanol
SMILESC=CN(C)CCO.C=S(=C)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C)=Cc1ccccc1-3)N(C)C.CC
InChIInChI=1S/C29H35N3OS.C5H11NO.C2H6/c1-20-17-22-13-9-10-14-24(22)28-27(21-11-7-6-8-12-21)25-16-15-23(18-26(25)32(28)19-20)29(33)30-34(4,5)31(2)3;1-3-6(2)4-5-7;1-2/h9-10,13-18,21H,4-8,11-12,19H2,1-3H3,(H,30,33);3,7H,1,4-5H2,2H3;1-2H3
InChIKeyVFWCUPLXUCPKQX-UHFFFAOYSA-N
MW604.90 g/mol
LogP7.64
Rot. Bonds7

About 13-cyclohexyl-N-[dimethylamino(dimethylidene)-λ6-sulfanyl]-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;2-[ethenyl(methyl)amino]ethanol

13-cyclohexyl-N-[dimethylamino(dimethylidene)-λ6-sulfanyl]-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;2-[ethenyl(methyl)amino]ethanol (PubChem CID 143427050) has the molecular formula C36H52N4O2S and a molecular weight of 604.90 g/mol. Its IUPAC name is 13-cyclohexyl-N-[dimethylamino(dimethylidene)-λ6-sulfanyl]-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;2-[ethenyl(methyl)amino]ethanol.

Molecular Properties

Compound Name13-cyclohexyl-N-[dimethylamino(dimethylidene)-λ6-sulfanyl]-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;2-[ethenyl(methyl)amino]ethanol
PubChem CID143427050
Molecular FormulaC36H52N4O2S
Molecular Weight604.90 g/mol
Exact Mass604.38
IUPAC Name13-cyclohexyl-N-[dimethylamino(dimethylidene)-λ6-sulfanyl]-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;2-[ethenyl(methyl)amino]ethanol
SMILESC=CN(C)CCO.C=S(=C)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C)=Cc1ccccc1-3)N(C)C.CC
InChIInChI=1S/C29H35N3OS.C5H11NO.C2H6/c1-20-17-22-13-9-10-14-24(22)28-27(21-11-7-6-8-12-21)25-16-15-23(18-26(25)32(28)19-20)29(33)30-34(4,5)31(2)3;1-3-6(2)4-5-7;1-2/h9-10,13-18,21H,4-8,11-12,19H2,1-3H3,(H,30,33);3,7H,1,4-5H2,2H3;1-2H3
InChIKeyVFWCUPLXUCPKQX-UHFFFAOYSA-N
XLogP7.64
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.90
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide
CID 58765269
6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71206736
13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide
CID 58677000
13-cyclohexyl-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-6-[1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143427450
13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 16667163
6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143427496
6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 68613525
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 59682115
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane
CID 143427373
19-cyclohexyl-N-(dimethylsulfamoyl)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide
CID 23658075
methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143427262
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 89371650

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-[dimethylamino(dimethylidene)-λ6-sulfanyl]-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;2-[ethenyl(methyl)amino]ethanol?
The IUPAC name of 13-cyclohexyl-N-[dimethylamino(dimethylidene)-λ6-sulfanyl]-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;2-[ethenyl(methyl)amino]ethanol (CID 143427050) is 13-cyclohexyl-N-[dimethylamino(dimethylidene)-λ6-sulfanyl]-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;2-[ethenyl(methyl)amino]ethanol.
What is the SMILES notation for 13-cyclohexyl-N-[dimethylamino(dimethylidene)-λ6-sulfanyl]-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;2-[ethenyl(methyl)amino]ethanol?
The canonical SMILES for 13-cyclohexyl-N-[dimethylamino(dimethylidene)-λ6-sulfanyl]-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;2-[ethenyl(methyl)amino]ethanol is C=CN(C)CCO.C=S(=C)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C)=Cc1ccccc1-3)N(C)C.CC.
What is the InChIKey of 13-cyclohexyl-N-[dimethylamino(dimethylidene)-λ6-sulfanyl]-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;2-[ethenyl(methyl)amino]ethanol?
The InChIKey is VFWCUPLXUCPKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3OS.C5H11NO.C2H6/c1-20-17-22-13-9-10-14-24(22)28-27(21-11-7-6-8-12-21)25-16-15-23(18-26(25)32(28)19-20)29(33)30-34(4,5)31(2)3;1-3-6(2)4-5-7;1-2/h9-10,13-18,21H,4-8,11-12,19H2,1-3H3,(H,30,33);3,7H,1,4-5H2,2H3;1-2H3.
What are the key properties of 13-cyclohexyl-N-[dimethylamino(dimethylidene)-λ6-sulfanyl]-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;2-[ethenyl(methyl)amino]ethanol?
13-cyclohexyl-N-[dimethylamino(dimethylidene)-λ6-sulfanyl]-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;2-[ethenyl(methyl)amino]ethanol has a molecular weight of 604.90 g/mol, XLogP of 7.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-N-[dimethylamino(dimethylidene)-λ6-sulfanyl]-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;2-[ethenyl(methyl)amino]ethanol is sourced from PubChem (CID 143427050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).