2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanal

C21H24N2O — CID 167082695

About 2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanal

2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanal (PubChem CID 167082695) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanal.

Molecular Properties

• Compound Name: 2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanal
• PubChem CID: 167082695
• Molecular Formula: C21H24N2O
• Molecular Weight: 320.44 g/mol
• Exact Mass: 320.19
• IUPAC Name: 2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanal
• SMILES: Cc1cc(-c2[nH]c3ccc(C(C)(C)C=O)cc3c2C(C)C)ccn1
• InChI: InChI=1S/C21H24N2O/c1-13(2)19-17-11-16(21(4,5)12-24)6-7-18(17)23-20(19)15-8-9-22-14(3)10-15/h6-13,23H,1-5H3
• InChIKey: XKBHCWIMFCOBII-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 45.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	320.44
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanal?

The IUPAC name of 2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanal (CID 167082695) is 2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanal.

What is the SMILES notation for 2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanal?

The canonical SMILES for 2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanal is Cc1cc(-c2[nH]c3ccc(C(C)(C)C=O)cc3c2C(C)C)ccn1.

What is the InChIKey of 2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanal?

The InChIKey is XKBHCWIMFCOBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-13(2)19-17-11-16(21(4,5)12-24)6-7-18(17)23-20(19)15-8-9-22-14(3)10-15/h6-13,23H,1-5H3.

What are the key properties of 2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanal?

2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanal has a molecular weight of 320.44 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanal is sourced from PubChem (CID 167082695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).