tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-methylsulfonylphenyl)methanamine

C74H78N4O11S2 — CID 158633893

About tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-methylsulfonylphenyl)methanamine

tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-methylsulfonylphenyl)methanamine (PubChem CID 158633893) has the molecular formula C74H78N4O11S2 and a molecular weight of 1263.59 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-methylsulfonylphenyl)methanamine.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-methylsulfonylphenyl)methanamine
• PubChem CID: 158633893
• Molecular Formula: C74H78N4O11S2
• Molecular Weight: 1263.59 g/mol
• Exact Mass: 1262.51
• IUPAC Name: tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-methylsulfonylphenyl)methanamine
• SMILES: CS(=O)(=O)c1ccc(CN)cc1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)O)cc12
• InChI: InChI=1S/C37H38N2O5S.C29H29NO4.C8H11NO2S/c1-24-25(2)39(23-27-11-15-28(16-12-27)31-9-7-8-10-32(31)36(41)44-37(3,4)5)34-20-17-29(21-33(24)34)35(40)38-22-26-13-18-30(19-14-26)45(6,42)43;1-18-19(2)30(26-15-14-22(27(31)32)16-25(18)26)17-20-10-12-21(13-11-20)23-8-6-7-9-24(23)28(33)34-29(3,4)5;1-12(10,11)8-4-2-7(6-9)3-5-8/h7-21H,22-23H2,1-6H3,(H,38,40);6-16H,17H2,1-5H3,(H,31,32);2-5H,6,9H2,1H3
• InChIKey: HZNIVVXYUYUTOC-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 223.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.59
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-methylsulfonylphenyl)methanamine?

The IUPAC name of tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-methylsulfonylphenyl)methanamine (CID 158633893) is tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-methylsulfonylphenyl)methanamine.

What is the SMILES notation for tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-methylsulfonylphenyl)methanamine?

The canonical SMILES for tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-methylsulfonylphenyl)methanamine is CS(=O)(=O)c1ccc(CN)cc1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)O)cc12.

What is the InChIKey of tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-methylsulfonylphenyl)methanamine?

The InChIKey is HZNIVVXYUYUTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O5S.C29H29NO4.C8H11NO2S/c1-24-25(2)39(23-27-11-15-28(16-12-27)31-9-7-8-10-32(31)36(41)44-37(3,4)5)34-20-17-29(21-33(24)34)35(40)38-22-26-13-18-30(19-14-26)45(6,42)43;1-18-19(2)30(26-15-14-22(27(31)32)16-25(18)26)17-20-10-12-21(13-11-20)23-8-6-7-9-24(23)28(33)34-29(3,4)5;1-12(10,11)8-4-2-7(6-9)3-5-8/h7-21H,22-23H2,1-6H3,(H,38,40);6-16H,17H2,1-5H3,(H,31,32);2-5H,6,9H2,1H3.

What are the key properties of tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-methylsulfonylphenyl)methanamine?

tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-methylsulfonylphenyl)methanamine has a molecular weight of 1263.59 g/mol, XLogP of 14.44, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 158633893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).