methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C31H37N3O5S — CID 59013656

IUPACmethyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(S(=O)(=O)N1CCN(C)CC1)=Cc1cc(OC)ccc1-3
InChIInChI=1S/C31H37N3O5S/c1-32-13-15-33(16-14-32)40(36,37)25-18-23-17-24(38-2)10-12-26(23)30-29(21-7-5-4-6-8-21)27-11-9-22(31(35)39-3)19-28(27)34(30)20-25/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3
InChIKeyXEFXVJPLDPUAQB-UHFFFAOYSA-N
MW563.72 g/mol
LogP5.08
Rot. Bonds5

About methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 59013656) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
PubChem CID59013656
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC Namemethyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(S(=O)(=O)N1CCN(C)CC1)=Cc1cc(OC)ccc1-3
InChIInChI=1S/C31H37N3O5S/c1-32-13-15-33(16-14-32)40(36,37)25-18-23-17-24(38-2)10-12-26(23)30-29(21-7-5-4-6-8-21)27-11-9-22(31(35)39-3)19-28(27)34(30)20-25/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3
InChIKeyXEFXVJPLDPUAQB-UHFFFAOYSA-N
XLogP5.08
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 24988620
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 59682115
10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59837558
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylate
CID 160646009
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71170698
19-cyclohexyl-5-methoxy-9-methyl-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 42640620
13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 88915964
13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 143764494
13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine
CID 143764495
13-cyclohexyl-3-methoxy-6-[4-(4-methylpiperazine-1-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46892019
13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25190007
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

Frequently Asked Questions

What is the IUPAC name of methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The IUPAC name of methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 59013656) is methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.
What is the SMILES notation for methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The canonical SMILES for methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(S(=O)(=O)N1CCN(C)CC1)=Cc1cc(OC)ccc1-3.
What is the InChIKey of methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The InChIKey is XEFXVJPLDPUAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-32-13-15-33(16-14-32)40(36,37)25-18-23-17-24(38-2)10-12-26(23)30-29(21-7-5-4-6-8-21)27-11-9-22(31(35)39-3)19-28(27)34(30)20-25/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3.
What are the key properties of methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 563.72 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 59013656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).