[3-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]methanamine

C34H31N7 — CID 140548424

About [3-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]methanamine

[3-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]methanamine (PubChem CID 140548424) has the molecular formula C34H31N7 and a molecular weight of 537.67 g/mol. Its IUPAC name is [3-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]methanamine.

Molecular Properties

• Compound Name: [3-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]methanamine
• PubChem CID: 140548424
• Molecular Formula: C34H31N7
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.26
• IUPAC Name: [3-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]methanamine
• SMILES: NCc1ncccc1[C@@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1-c1ccccc1
• InChI: InChI=1S/C34H31N7/c35-20-32-28(13-8-18-36-32)29(19-24-22-38-31-15-7-5-12-27(24)31)34-40-39-33(41(34)25-9-2-1-3-10-25)17-16-23-21-37-30-14-6-4-11-26(23)30/h1-15,18,21-22,29,37-38H,16-17,19-20,35H2/t29-/m1/s1
• InChIKey: FUPUPWWWDGCJIA-GDLZYMKVSA-N
• XLogP: 6.24
• TPSA: 101.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]methanamine?

The IUPAC name of [3-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]methanamine (CID 140548424) is [3-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]methanamine.

What is the SMILES notation for [3-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]methanamine?

The canonical SMILES for [3-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]methanamine is NCc1ncccc1[C@@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1-c1ccccc1.

What is the InChIKey of [3-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]methanamine?

The InChIKey is FUPUPWWWDGCJIA-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H31N7/c35-20-32-28(13-8-18-36-32)29(19-24-22-38-31-15-7-5-12-27(24)31)34-40-39-33(41(34)25-9-2-1-3-10-25)17-16-23-21-37-30-14-6-4-11-26(23)30/h1-15,18,21-22,29,37-38H,16-17,19-20,35H2/t29-/m1/s1.

What are the key properties of [3-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]methanamine?

[3-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]methanamine has a molecular weight of 537.67 g/mol, XLogP of 6.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]methanamine is sourced from PubChem (CID 140548424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).