5-[2-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide

C30H31N7O2 — CID 170408864

About 5-[2-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide

5-[2-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide (PubChem CID 170408864) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 5-[2-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide
• PubChem CID: 170408864
• Molecular Formula: C30H31N7O2
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.25
• IUPAC Name: 5-[2-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide
• SMILES: Cc1cccc([C@H](C)NC(=O)c2cn(C)c3ccc(-c4ccn5nc(NC(=O)/C=C/N(C)C)nc5c4)cc23)c1
• InChI: InChI=1S/C30H31N7O2/c1-19-7-6-8-21(15-19)20(2)31-29(39)25-18-36(5)26-10-9-22(16-24(25)26)23-11-14-37-27(17-23)32-30(34-37)33-28(38)12-13-35(3)4/h6-18,20H,1-5H3,(H,31,39)(H,33,34,38)/b13-12+/t20-/m0/s1
• InChIKey: AIWADBZVDHLLHR-SJFMBGHLSA-N
• XLogP: 4.70
• TPSA: 96.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide?

The IUPAC name of 5-[2-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide (CID 170408864) is 5-[2-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide.

What is the SMILES notation for 5-[2-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide?

The canonical SMILES for 5-[2-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide is Cc1cccc([C@H](C)NC(=O)c2cn(C)c3ccc(-c4ccn5nc(NC(=O)/C=C/N(C)C)nc5c4)cc23)c1.

What is the InChIKey of 5-[2-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide?

The InChIKey is AIWADBZVDHLLHR-SJFMBGHLSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-19-7-6-8-21(15-19)20(2)31-29(39)25-18-36(5)26-10-9-22(16-24(25)26)23-11-14-37-27(17-23)32-30(34-37)33-28(38)12-13-35(3)4/h6-18,20H,1-5H3,(H,31,39)(H,33,34,38)/b13-12+/t20-/m0/s1.

What are the key properties of 5-[2-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide?

5-[2-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide has a molecular weight of 521.63 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(E)-3-(dimethylamino)prop-2-enoyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]indole-3-carboxamide is sourced from PubChem (CID 170408864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).