tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C68H66N6O10S2 — CID 160750444

IUPACtert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc12
InChIInChI=1S/C36H37N3O5S.C32H29N3O5S/c1-23-24(2)39(22-26-10-14-27(15-11-26)30-8-6-7-9-31(30)35(41)44-36(3,4)5)33-19-16-28(20-32(23)33)34(40)38-21-25-12-17-29(18-13-25)45(37,42)43;1-20-21(2)35(19-23-7-11-24(12-8-23)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)34-18-22-9-14-26(15-10-22)41(33,39)40/h6-20H,21-22H2,1-5H3,(H,38,40)(H2,37,42,43);3-17H,18-19H2,1-2H3,(H,34,36)(H,37,38)(H2,33,39,40)
InChIKeyRWTACCIMAUGVQA-UHFFFAOYSA-N
MW1191.44 g/mol
LogP11.76
Rot. Bonds16

About tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 160750444) has the molecular formula C68H66N6O10S2 and a molecular weight of 1191.44 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID160750444
Molecular FormulaC68H66N6O10S2
Molecular Weight1191.44 g/mol
Exact Mass1190.43
IUPAC Nametert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc12
InChIInChI=1S/C36H37N3O5S.C32H29N3O5S/c1-23-24(2)39(22-26-10-14-27(15-11-26)30-8-6-7-9-31(30)35(41)44-36(3,4)5)33-19-16-28(20-32(23)33)34(40)38-21-25-12-17-29(18-13-25)45(37,42)43;1-20-21(2)35(19-23-7-11-24(12-8-23)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)34-18-22-9-14-26(15-10-22)41(33,39)40/h6-20H,21-22H2,1-5H3,(H,38,40)(H2,37,42,43);3-17H,18-19H2,1-2H3,(H,34,36)(H,37,38)(H2,33,39,40)
InChIKeyRWTACCIMAUGVQA-UHFFFAOYSA-N
XLogP11.76
TPSA251.98 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.44
LogP ≤ 511.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate
CID 71099414
2-[4-[[5-[[4-[amino(hydroxy)amino]phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 144948606
2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 159868446
ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate
CID 71075103
2-[4-[[2,3-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074745
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
2-[4-[[2,3-dimethyl-5-[(3-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(4-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(4-phenylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 158881479
N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide
CID 174231881
2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 89285546
1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 118464375
tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 78008394
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 160750444) is tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc12.
What is the InChIKey of tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is RWTACCIMAUGVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O5S.C32H29N3O5S/c1-23-24(2)39(22-26-10-14-27(15-11-26)30-8-6-7-9-31(30)35(41)44-36(3,4)5)33-19-16-28(20-32(23)33)34(40)38-21-25-12-17-29(18-13-25)45(37,42)43;1-20-21(2)35(19-23-7-11-24(12-8-23)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)34-18-22-9-14-26(15-10-22)41(33,39)40/h6-20H,21-22H2,1-5H3,(H,38,40)(H2,37,42,43);3-17H,18-19H2,1-2H3,(H,34,36)(H,37,38)(H2,33,39,40).
What are the key properties of tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 1191.44 g/mol, XLogP of 11.76, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 160750444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).