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

C78H96F2N8O18S2 — CID 158831497

IUPACN-(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
SMILESC1CCOC1.CN(CCCCCN)S(=O)(=O)c1ccccc1[N+](=O)[O-].COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(F)cc3OCC(=O)NCCCCCN(C)S(=O)(=O)c3ccccc3[N+](=O)[O-])n(C)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(F)cc3OCC(=O)O)n(C)c2c1
InChIInChI=1S/C37H43FN4O8S.C25H26FNO5.C12H19N3O4S.C4H8O/c1-40(51(47,48)33-15-9-8-14-30(33)42(45)46)21-11-5-10-20-39-34(43)24-50-32-23-27(38)17-19-29(32)36-35(25-12-6-4-7-13-25)28-18-16-26(37(44)49-3)22-31(28)41(36)2;1-27-20-12-16(25(30)31-2)8-10-18(20)23(15-6-4-3-5-7-15)24(27)19-11-9-17(26)13-21(19)32-14-22(28)29;1-14(10-6-2-5-9-13)20(18,19)12-8-4-3-7-11(12)15(16)17;1-2-4-5-3-1/h8-9,14-19,22-23,25H,4-7,10-13,20-21,24H2,1-3H3,(H,39,43);8-13,15H,3-7,14H2,1-2H3,(H,28,29);3-4,7-8H,2,5-6,9-10,13H2,1H3;1-4H2
InChIKeyWEXXFVSGKJYPLM-UHFFFAOYSA-N
MW1535.79 g/mol
LogP14.14
Rot. Bonds29

About 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

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 (PubChem CID 158831497) has the molecular formula C78H96F2N8O18S2 and a molecular weight of 1535.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID158831497
Molecular FormulaC78H96F2N8O18S2
Molecular Weight1535.79 g/mol
Exact Mass1534.63
IUPAC NameN-(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
SMILESC1CCOC1.CN(CCCCCN)S(=O)(=O)c1ccccc1[N+](=O)[O-].COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(F)cc3OCC(=O)NCCCCCN(C)S(=O)(=O)c3ccccc3[N+](=O)[O-])n(C)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(F)cc3OCC(=O)O)n(C)c2c1
InChIInChI=1S/C37H43FN4O8S.C25H26FNO5.C12H19N3O4S.C4H8O/c1-40(51(47,48)33-15-9-8-14-30(33)42(45)46)21-11-5-10-20-39-34(43)24-50-32-23-27(38)17-19-29(32)36-35(25-12-6-4-7-13-25)28-18-16-26(37(44)49-3)22-31(28)41(36)2;1-27-20-12-16(25(30)31-2)8-10-18(20)23(15-6-4-3-5-7-15)24(27)19-11-9-17(26)13-21(19)32-14-22(28)29;1-14(10-6-2-5-9-13)20(18,19)12-8-4-3-7-11(12)15(16)17;1-2-4-5-3-1/h8-9,14-19,22-23,25H,4-7,10-13,20-21,24H2,1-3H3,(H,39,43);8-13,15H,3-7,14H2,1-2H3,(H,28,29);3-4,7-8H,2,5-6,9-10,13H2,1H3;1-4H2
InChIKeyWEXXFVSGKJYPLM-UHFFFAOYSA-N
XLogP14.14
TPSA343.61 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001535.79
LogP ≤ 514.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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 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 with MolForge

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Related Compounds

methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate
CID 67226426
methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate
CID 58317810
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
3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid
CID 67236217
2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid
CID 143940399
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
methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate
CID 59549051
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 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate
CID 68506958
N-(3-cyclohexyloxypropyl)-2-(2-nitrophenoxy)acetamide
CID 51222276
methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene
CID 143093557
12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCOC1.CN(CCCCCN)S(=O)(=O)c1ccccc1[N+](=O)[O-].COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(F)cc3OCC(=O)NCCCCCN(C)S(=O)(=O)c3ccccc3[N+](=O)[O-])n(C)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(F)cc3OCC(=O)O)n(C)c2c1.
What is the InChIKey of 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?
The InChIKey is WEXXFVSGKJYPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN4O8S.C25H26FNO5.C12H19N3O4S.C4H8O/c1-40(51(47,48)33-15-9-8-14-30(33)42(45)46)21-11-5-10-20-39-34(43)24-50-32-23-27(38)17-19-29(32)36-35(25-12-6-4-7-13-25)28-18-16-26(37(44)49-3)22-31(28)41(36)2;1-27-20-12-16(25(30)31-2)8-10-18(20)23(15-6-4-3-5-7-15)24(27)19-11-9-17(26)13-21(19)32-14-22(28)29;1-14(10-6-2-5-9-13)20(18,19)12-8-4-3-7-11(12)15(16)17;1-2-4-5-3-1/h8-9,14-19,22-23,25H,4-7,10-13,20-21,24H2,1-3H3,(H,39,43);8-13,15H,3-7,14H2,1-2H3,(H,28,29);3-4,7-8H,2,5-6,9-10,13H2,1H3;1-4H2.
What are the key properties of 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?
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 has a molecular weight of 1535.79 g/mol, XLogP of 14.14, 29 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158831497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).