Indole derivative, 37

C₂₉H₂₈N₂O₃ — CID 25190870

About Indole derivative, 37

Indole derivative, 37 (PubChem CID 25190870) has the molecular formula C₂₉H₂₈N₂O₃ and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate.

Molecular Properties

• Compound Name: Indole derivative, 37
• PubChem CID: 25190870
• Molecular Formula: C₂₉H₂₈N₂O₃
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.21
• IUPAC Name: tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NC(=O)c2ccccc2)C3)cc2ccccc21
• InChI: InChI=1S/C29H28N2O3/c1-29(2,3)34-28(33)31-25-12-8-7-11-21(25)18-26(31)22-14-13-20-16-24(17-23(20)15-22)30-27(32)19-9-5-4-6-10-19/h4-15,18,24H,16-17H2,1-3H3,(H,30,32)
• InChIKey: YHKUJDFJHRPTPX-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Indole derivative, 37?

The IUPAC name of Indole derivative, 37 (CID 25190870) is tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate.

What is the SMILES notation for Indole derivative, 37?

The canonical SMILES for Indole derivative, 37 is CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NC(=O)c2ccccc2)C3)cc2ccccc21.

What is the InChIKey of Indole derivative, 37?

The InChIKey is YHKUJDFJHRPTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-29(2,3)34-28(33)31-25-12-8-7-11-21(25)18-26(31)22-14-13-20-16-24(17-23(20)15-22)30-27(32)19-9-5-4-6-10-19/h4-15,18,24H,16-17H2,1-3H3,(H,30,32).

What are the key properties of Indole derivative, 37?

Indole derivative, 37 has a molecular weight of 452.55 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Indole derivative, 37 is sourced from PubChem (CID 25190870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25190870 — identifiers, structure, computed properties (public domain)

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