N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide

C30H31F3N6O — CID 165142612

About N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide

N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide (PubChem CID 165142612) has the molecular formula C30H31F3N6O and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide
• PubChem CID: 165142612
• Molecular Formula: C30H31F3N6O
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.25
• IUPAC Name: N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide
• SMILES: CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)N(Cc3cnc5[nH]ccc5c3)CC4)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C30H31F3N6O/c1-37-8-10-38(11-9-37)18-20-13-25(30(31,32)33)16-26(14-20)36-29(40)24-3-2-22-5-7-39(27(22)15-24)19-21-12-23-4-6-34-28(23)35-17-21/h2-4,6,12-17H,5,7-11,18-19H2,1H3,(H,34,35)(H,36,40)
• InChIKey: JTFFMFSPGIIIOP-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 67.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide?

The IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide (CID 165142612) is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide.

What is the SMILES notation for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide?

The canonical SMILES for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide is CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)N(Cc3cnc5[nH]ccc5c3)CC4)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide?

The InChIKey is JTFFMFSPGIIIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O/c1-37-8-10-38(11-9-37)18-20-13-25(30(31,32)33)16-26(14-20)36-29(40)24-3-2-22-5-7-39(27(22)15-24)19-21-12-23-4-6-34-28(23)35-17-21/h2-4,6,12-17H,5,7-11,18-19H2,1H3,(H,34,35)(H,36,40).

What are the key properties of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide?

N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide is sourced from PubChem (CID 165142612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).