3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid

C₂₉H₂₈N₂O₄ — CID 146001039

About 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid

3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 146001039) has the molecular formula C₂₉H₂₈N₂O₄ and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid
• PubChem CID: 146001039
• Molecular Formula: C₂₉H₂₈N₂O₄
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.20
• IUPAC Name: 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N1CCc2ccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)cc21
• InChI: InChI=1S/C29H28N2O4/c1-29(2,3)35-28(34)31-14-12-21-8-10-23(17-26(21)31)22-9-7-20-11-13-30(25(20)16-22)18-19-5-4-6-24(15-19)27(32)33/h4-11,13,15-17H,12,14,18H2,1-3H3,(H,32,33)
• InChIKey: SWSVUTNPZQDPGU-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid?

The IUPAC name of 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid (CID 146001039) is 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid?

The canonical SMILES for 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid is CC(C)(C)OC(=O)N1CCc2ccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)cc21.

What is the InChIKey of 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid?

The InChIKey is SWSVUTNPZQDPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-29(2,3)35-28(34)31-14-12-21-8-10-23(17-26(21)31)22-9-7-20-11-13-30(25(20)16-22)18-19-5-4-6-24(15-19)27(32)33/h4-11,13,15-17H,12,14,18H2,1-3H3,(H,32,33).

What are the key properties of 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid?

3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 468.55 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 146001039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146001039 — identifiers, structure, computed properties (public domain)

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