6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine

C26H30N6 — CID 155642634

About 6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine

6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 155642634) has the molecular formula C26H30N6 and a molecular weight of 426.57 g/mol. Its IUPAC name is 6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

• Compound Name: 6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine
• PubChem CID: 155642634
• Molecular Formula: C26H30N6
• Molecular Weight: 426.57 g/mol
• Exact Mass: 426.25
• IUPAC Name: 6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine
• SMILES: [C-]#[N+]CN1CCC(c2ccc3[nH]c(-c4cn5cnnc5c(C)c4C)c(C(C)C)c3c2)CC1
• InChI: InChI=1S/C26H30N6/c1-16(2)24-21-12-20(19-8-10-31(11-9-19)14-27-5)6-7-23(21)29-25(24)22-13-32-15-28-30-26(32)18(4)17(22)3/h6-7,12-13,15-16,19,29H,8-11,14H2,1-4H3
• InChIKey: XMOWLRXFSZVASK-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 53.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.57
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine?

The IUPAC name of 6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine (CID 155642634) is 6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine.

What is the SMILES notation for 6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine?

The canonical SMILES for 6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine is [C-]#[N+]CN1CCC(c2ccc3[nH]c(-c4cn5cnnc5c(C)c4C)c(C(C)C)c3c2)CC1.

What is the InChIKey of 6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine?

The InChIKey is XMOWLRXFSZVASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6/c1-16(2)24-21-12-20(19-8-10-31(11-9-19)14-27-5)6-7-23(21)29-25(24)22-13-32-15-28-30-26(32)18(4)17(22)3/h6-7,12-13,15-16,19,29H,8-11,14H2,1-4H3.

What are the key properties of 6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine?

6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 426.57 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 155642634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).