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

C72H72I2N4O7 — CID 157313145

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

tert-butyl 2-[4-[[5-[(4-iodophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-iodophenyl)methanamine (PubChem CID 157313145) has the molecular formula C72H72I2N4O7 and a molecular weight of 1359.20 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-[(4-iodophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-iodophenyl)methanamine.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[5-[(4-iodophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-iodophenyl)methanamine
• PubChem CID: 157313145
• Molecular Formula: C72H72I2N4O7
• Molecular Weight: 1359.20 g/mol
• Exact Mass: 1358.35
• IUPAC Name: tert-butyl 2-[4-[[5-[(4-iodophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-iodophenyl)methanamine
• SMILES: Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCc3ccc(I)cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)O)cc12.NCc1ccc(I)cc1
• InChI: InChI=1S/C36H35IN2O3.C29H29NO4.C7H8IN/c1-23-24(2)39(33-19-16-28(20-32(23)33)34(40)38-21-25-12-17-29(37)18-13-25)22-26-10-14-27(15-11-26)30-8-6-7-9-31(30)35(41)42-36(3,4)5;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;8-7-3-1-6(5-9)2-4-7/h6-20H,21-22H2,1-5H3,(H,38,40);6-16H,17H2,1-5H3,(H,31,32);1-4H,5,9H2
• InChIKey: BDGRKMZXTISVRF-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 154.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1359.20
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[4-[[5-[(4-iodophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-iodophenyl)methanamine (CID 157313145) is tert-butyl 2-[4-[[5-[(4-iodophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-iodophenyl)methanamine.

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

The canonical SMILES for tert-butyl 2-[4-[[5-[(4-iodophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-iodophenyl)methanamine is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCc3ccc(I)cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)O)cc12.NCc1ccc(I)cc1.

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

The InChIKey is BDGRKMZXTISVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35IN2O3.C29H29NO4.C7H8IN/c1-23-24(2)39(33-19-16-28(20-32(23)33)34(40)38-21-25-12-17-29(37)18-13-25)22-26-10-14-27(15-11-26)30-8-6-7-9-31(30)35(41)42-36(3,4)5;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;8-7-3-1-6(5-9)2-4-7/h6-20H,21-22H2,1-5H3,(H,38,40);6-16H,17H2,1-5H3,(H,31,32);1-4H,5,9H2.

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

tert-butyl 2-[4-[[5-[(4-iodophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-iodophenyl)methanamine has a molecular weight of 1359.20 g/mol, XLogP of 16.84, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[5-[(4-iodophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;(4-iodophenyl)methanamine is sourced from PubChem (CID 157313145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).