deuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate

C72H91FN4O12S — CID 158727371

IUPACdeuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate
SMILESCCCCCCCCC(=O)COc1ccccc1-c1c(C2CCCCC2)c2ccc(C(=O)OC)cc2n1C.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3OCC(=O)CCCCCCN(C)S(=O)(=O)c3ccccc3[N+](=O)[O-])n(C)c2c1.[2H]CF
InChIInChI=1S/C38H45N3O8S.C33H43NO4.CH3F/c1-39(50(46,47)35-21-13-11-19-32(35)41(44)45)24-14-5-4-9-17-29(42)26-49-34-20-12-10-18-31(34)37-36(27-15-7-6-8-16-27)30-23-22-28(38(43)48-3)25-33(30)40(37)2;1-4-5-6-7-8-12-17-26(35)23-38-30-19-14-13-18-28(30)32-31(24-15-10-9-11-16-24)27-21-20-25(33(36)37-3)22-29(27)34(32)2;1-2/h10-13,18-23,25,27H,4-9,14-17,24,26H2,1-3H3;13-14,18-22,24H,4-12,15-17,23H2,1-3H3;1H3/i;;1D
InChIKeyIKRFWTLZXAJNGF-PRQZKWGPSA-N
MW1256.61 g/mol
LogP16.77
Rot. Bonds29

About deuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate

deuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate (PubChem CID 158727371) has the molecular formula C72H91FN4O12S and a molecular weight of 1256.61 g/mol. Its IUPAC name is deuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate.

Molecular Properties

Compound Namedeuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate
PubChem CID158727371
Molecular FormulaC72H91FN4O12S
Molecular Weight1256.61 g/mol
Exact Mass1255.64
IUPAC Namedeuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate
SMILESCCCCCCCCC(=O)COc1ccccc1-c1c(C2CCCCC2)c2ccc(C(=O)OC)cc2n1C.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3OCC(=O)CCCCCCN(C)S(=O)(=O)c3ccccc3[N+](=O)[O-])n(C)c2c1.[2H]CF
InChIInChI=1S/C38H45N3O8S.C33H43NO4.CH3F/c1-39(50(46,47)35-21-13-11-19-32(35)41(44)45)24-14-5-4-9-17-29(42)26-49-34-20-12-10-18-31(34)37-36(27-15-7-6-8-16-27)30-23-22-28(38(43)48-3)25-33(30)40(37)2;1-4-5-6-7-8-12-17-26(35)23-38-30-19-14-13-18-28(30)32-31(24-15-10-9-11-16-24)27-21-20-25(33(36)37-3)22-29(27)34(32)2;1-2/h10-13,18-23,25,27H,4-9,14-17,24,26H2,1-3H3;13-14,18-22,24H,4-12,15-17,23H2,1-3H3;1H3/i;;1D
InChIKeyIKRFWTLZXAJNGF-PRQZKWGPSA-N
XLogP16.77
TPSA195.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001256.61
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze deuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate with MolForge

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Related Compounds

methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate
CID 58317810
methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate
CID 67226426
N-(5-aminopentyl)-N-methyl-2-nitrobenzenesulfonamide;2-[2-(3-cyclohexyl-6-methoxycarbonyl-1-methylindol-2-yl)-5-fluorophenoxy]acetic acid;methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate;oxolane
CID 158831497
3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid
CID 67236217
3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate
CID 160820557
tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58244779
2-[2-[3-cyclohexyl-6-(imidazole-1-carbonyl)-1-methylindol-2-yl]phenoxy]-N-methyl-N-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]acetamide;3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid
CID 158330315
methyl 13-cyclohexyl-6-oxo-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765241
ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate
CID 142207585
methyl 11-cyclohexyl-6-hydroxy-6H-isoindolo[2,1-a]indole-3-carboxylate
CID 11552259
methyl 3-cyclopentyl-2-(4-methoxyphenyl)-1-methylindole-6-carboxylate
CID 59127758
methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate
CID 59549051

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate?
The IUPAC name of deuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate (CID 158727371) is deuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate.
What is the SMILES notation for deuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate?
The canonical SMILES for deuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate is CCCCCCCCC(=O)COc1ccccc1-c1c(C2CCCCC2)c2ccc(C(=O)OC)cc2n1C.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3OCC(=O)CCCCCCN(C)S(=O)(=O)c3ccccc3[N+](=O)[O-])n(C)c2c1.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate?
The InChIKey is IKRFWTLZXAJNGF-PRQZKWGPSA-N. The full InChI is InChI=1S/C38H45N3O8S.C33H43NO4.CH3F/c1-39(50(46,47)35-21-13-11-19-32(35)41(44)45)24-14-5-4-9-17-29(42)26-49-34-20-12-10-18-31(34)37-36(27-15-7-6-8-16-27)30-23-22-28(38(43)48-3)25-33(30)40(37)2;1-4-5-6-7-8-12-17-26(35)23-38-30-19-14-13-18-28(30)32-31(24-15-10-9-11-16-24)27-21-20-25(33(36)37-3)22-29(27)34(32)2;1-2/h10-13,18-23,25,27H,4-9,14-17,24,26H2,1-3H3;13-14,18-22,24H,4-12,15-17,23H2,1-3H3;1H3/i;;1D.
What are the key properties of deuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate?
deuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate has a molecular weight of 1256.61 g/mol, XLogP of 16.77, 29 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate is sourced from PubChem (CID 158727371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).