N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-4-carboxamide

C28H31N5O — CID 123924574

About N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-4-carboxamide

N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-4-carboxamide (PubChem CID 123924574) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-4-carboxamide
• PubChem CID: 123924574
• Molecular Formula: C28H31N5O
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.25
• IUPAC Name: N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-4-carboxamide
• SMILES: CC1=NCC(CNC(=O)c2cc(-c3cnc4[nH]ccc4c3)cc3c2c(C)cn3C(C)C)=C(C)C1
• InChI: InChI=1S/C28H31N5O/c1-16(2)33-15-18(4)26-24(28(34)32-14-23-13-30-19(5)8-17(23)3)10-21(11-25(26)33)22-9-20-6-7-29-27(20)31-12-22/h6-7,9-12,15-16H,8,13-14H2,1-5H3,(H,29,31)(H,32,34)
• InChIKey: NULYIWMYBBYNIL-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 75.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-4-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-4-carboxamide (CID 123924574) is N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-4-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-4-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-4-carboxamide is CC1=NCC(CNC(=O)c2cc(-c3cnc4[nH]ccc4c3)cc3c2c(C)cn3C(C)C)=C(C)C1.

What is the InChIKey of N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-4-carboxamide?

The InChIKey is NULYIWMYBBYNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-16(2)33-15-18(4)26-24(28(34)32-14-23-13-30-19(5)8-17(23)3)10-21(11-25(26)33)22-9-20-6-7-29-27(20)31-12-22/h6-7,9-12,15-16H,8,13-14H2,1-5H3,(H,29,31)(H,32,34).

What are the key properties of N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-4-carboxamide?

N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-4-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-4-carboxamide is sourced from PubChem (CID 123924574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).