1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;1-phenylpropan-1-amine

C72H74N4O7 — CID 158435548

About 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;1-phenylpropan-1-amine

1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;1-phenylpropan-1-amine (PubChem CID 158435548) has the molecular formula C72H74N4O7 and a molecular weight of 1107.40 g/mol. Its IUPAC name is 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;1-phenylpropan-1-amine.

Molecular Properties

• Compound Name: 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;1-phenylpropan-1-amine
• PubChem CID: 158435548
• Molecular Formula: C72H74N4O7
• Molecular Weight: 1107.40 g/mol
• Exact Mass: 1106.56
• IUPAC Name: 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;1-phenylpropan-1-amine
• SMILES: CCC(N)c1ccccc1.CCOC(=O)c1ccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)NC(CC)c4ccccc4)ccc32)cc1.CCOC(=O)c1ccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)O)ccc32)cc1
• InChI: InChI=1S/C36H36N2O3.C27H25NO4.C9H13N/c1-5-33(27-12-8-7-9-13-27)37-35(39)29-20-21-34-32(22-29)24(3)25(4)38(34)23-30-14-10-11-15-31(30)26-16-18-28(19-17-26)36(40)41-6-2;1-4-32-27(31)20-11-9-19(10-12-20)23-8-6-5-7-22(23)16-28-18(3)17(2)24-15-21(26(29)30)13-14-25(24)28;1-2-9(10)8-6-4-3-5-7-8/h7-22,33H,5-6,23H2,1-4H3,(H,37,39);5-15H,4,16H2,1-3H3,(H,29,30);3-7,9H,2,10H2,1H3
• InChIKey: HCEHUTWERUPKEZ-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 154.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.40
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;1-phenylpropan-1-amine?

The IUPAC name of 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;1-phenylpropan-1-amine (CID 158435548) is 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;1-phenylpropan-1-amine.

What is the SMILES notation for 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;1-phenylpropan-1-amine?

The canonical SMILES for 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;1-phenylpropan-1-amine is CCC(N)c1ccccc1.CCOC(=O)c1ccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)NC(CC)c4ccccc4)ccc32)cc1.CCOC(=O)c1ccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)O)ccc32)cc1.

What is the InChIKey of 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;1-phenylpropan-1-amine?

The InChIKey is HCEHUTWERUPKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O3.C27H25NO4.C9H13N/c1-5-33(27-12-8-7-9-13-27)37-35(39)29-20-21-34-32(22-29)24(3)25(4)38(34)23-30-14-10-11-15-31(30)26-16-18-28(19-17-26)36(40)41-6-2;1-4-32-27(31)20-11-9-19(10-12-20)23-8-6-5-7-22(23)16-28-18(3)17(2)24-15-21(26(29)30)13-14-25(24)28;1-2-9(10)8-6-4-3-5-7-8/h7-22,33H,5-6,23H2,1-4H3,(H,37,39);5-15H,4,16H2,1-3H3,(H,29,30);3-7,9H,2,10H2,1H3.

What are the key properties of 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;1-phenylpropan-1-amine?

1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;1-phenylpropan-1-amine has a molecular weight of 1107.40 g/mol, XLogP of 15.98, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;1-phenylpropan-1-amine is sourced from PubChem (CID 158435548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).