3-[3-[[3,5-bis(3,5-dimethylphenyl)-2-methoxycarbonylindol-1-yl]methyl]-5-methylphenyl]-5-(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid

C₅₁H₄₆N₂O₄ — CID 154962560

About 3-[3-[[3,5-bis(3,5-dimethylphenyl)-2-methoxycarbonylindol-1-yl]methyl]-5-methylphenyl]-5-(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid

3-[3-[[3,5-bis(3,5-dimethylphenyl)-2-methoxycarbonylindol-1-yl]methyl]-5-methylphenyl]-5-(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid (PubChem CID 154962560) has the molecular formula C₅₁H₄₆N₂O₄ and a molecular weight of 750.94 g/mol. Its IUPAC name is 3-[3-[[3,5-bis(3,5-dimethylphenyl)-2-methoxycarbonylindol-1-yl]methyl]-5-methylphenyl]-5-(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[[3,5-bis(3,5-dimethylphenyl)-2-methoxycarbonylindol-1-yl]methyl]-5-methylphenyl]-5-(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid
• PubChem CID: 154962560
• Molecular Formula: C₅₁H₄₆N₂O₄
• Molecular Weight: 750.94 g/mol
• Exact Mass: 750.35
• IUPAC Name: 3-[3-[[3,5-bis(3,5-dimethylphenyl)-2-methoxycarbonylindol-1-yl]methyl]-5-methylphenyl]-5-(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid
• SMILES: COC(=O)c1c(-c2cc(C)cc(C)c2)c2cc(-c3cc(C)cc(C)c3)ccc2n1Cc1cc(C)cc(-c2c(C(=O)O)[nH]c3ccc(-c4cc(C)cc(C)c4)cc23)c1
• InChI: InChI=1S/C51H46N2O4/c1-28-13-29(2)18-38(17-28)36-9-11-44-42(25-36)46(48(52-44)50(54)55)41-23-34(7)16-35(24-41)27-53-45-12-10-37(39-19-30(3)14-31(4)20-39)26-43(45)47(49(53)51(56)57-8)40-21-32(5)15-33(6)22-40/h9-26,52H,27H2,1-8H3,(H,54,55)
• InChIKey: RNVLIUIFAUIJLP-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.94
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3,5-bis(3,5-dimethylphenyl)-2-methoxycarbonylindol-1-yl]methyl]-5-methylphenyl]-5-(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid?

The IUPAC name of 3-[3-[[3,5-bis(3,5-dimethylphenyl)-2-methoxycarbonylindol-1-yl]methyl]-5-methylphenyl]-5-(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid (CID 154962560) is 3-[3-[[3,5-bis(3,5-dimethylphenyl)-2-methoxycarbonylindol-1-yl]methyl]-5-methylphenyl]-5-(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-[3-[[3,5-bis(3,5-dimethylphenyl)-2-methoxycarbonylindol-1-yl]methyl]-5-methylphenyl]-5-(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-[3-[[3,5-bis(3,5-dimethylphenyl)-2-methoxycarbonylindol-1-yl]methyl]-5-methylphenyl]-5-(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid is COC(=O)c1c(-c2cc(C)cc(C)c2)c2cc(-c3cc(C)cc(C)c3)ccc2n1Cc1cc(C)cc(-c2c(C(=O)O)[nH]c3ccc(-c4cc(C)cc(C)c4)cc23)c1.

What is the InChIKey of 3-[3-[[3,5-bis(3,5-dimethylphenyl)-2-methoxycarbonylindol-1-yl]methyl]-5-methylphenyl]-5-(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid?

The InChIKey is RNVLIUIFAUIJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46N2O4/c1-28-13-29(2)18-38(17-28)36-9-11-44-42(25-36)46(48(52-44)50(54)55)41-23-34(7)16-35(24-41)27-53-45-12-10-37(39-19-30(3)14-31(4)20-39)26-43(45)47(49(53)51(56)57-8)40-21-32(5)15-33(6)22-40/h9-26,52H,27H2,1-8H3,(H,54,55).

What are the key properties of 3-[3-[[3,5-bis(3,5-dimethylphenyl)-2-methoxycarbonylindol-1-yl]methyl]-5-methylphenyl]-5-(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid?

3-[3-[[3,5-bis(3,5-dimethylphenyl)-2-methoxycarbonylindol-1-yl]methyl]-5-methylphenyl]-5-(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid has a molecular weight of 750.94 g/mol, XLogP of 12.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3,5-bis(3,5-dimethylphenyl)-2-methoxycarbonylindol-1-yl]methyl]-5-methylphenyl]-5-(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 154962560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154962560 — identifiers, structure, computed properties (public domain)

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