3-methyl-N-[2-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid

C31H32F3N5O4 — CID 22135058

IUPAC3-methyl-N-[2-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1c[nH]c2cc(C(=O)N(CC(=O)NCC3CCN(c4ccncc4)CC3)c3ccccc3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N5O2.C2HF3O2/c1-21-18-31-27-17-23(7-8-26(21)27)29(36)34(25-5-3-2-4-6-25)20-28(35)32-19-22-11-15-33(16-12-22)24-9-13-30-14-10-24;3-2(4,5)1(6)7/h2-10,13-14,17-18,22,31H,11-12,15-16,19-20H2,1H3,(H,32,35);(H,6,7)
InChIKeyRZQQHKSHGGNBOU-UHFFFAOYSA-N
MW595.62 g/mol
LogP5.18
Rot. Bonds7

About 3-methyl-N-[2-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid

3-methyl-N-[2-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 22135058) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is 3-methyl-N-[2-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-N-[2-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID22135058
Molecular FormulaC31H32F3N5O4
Molecular Weight595.62 g/mol
Exact Mass595.24
IUPAC Name3-methyl-N-[2-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1c[nH]c2cc(C(=O)N(CC(=O)NCC3CCN(c4ccncc4)CC3)c3ccccc3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N5O2.C2HF3O2/c1-21-18-31-27-17-23(7-8-26(21)27)29(36)34(25-5-3-2-4-6-25)20-28(35)32-19-22-11-15-33(16-12-22)24-9-13-30-14-10-24;3-2(4,5)1(6)7/h2-10,13-14,17-18,22,31H,11-12,15-16,19-20H2,1H3,(H,32,35);(H,6,7)
InChIKeyRZQQHKSHGGNBOU-UHFFFAOYSA-N
XLogP5.18
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-N-[2-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid (CID 22135058) is 3-methyl-N-[2-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-N-[2-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-N-[2-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid is Cc1c[nH]c2cc(C(=O)N(CC(=O)NCC3CCN(c4ccncc4)CC3)c3ccccc3)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-N-[2-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RZQQHKSHGGNBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2.C2HF3O2/c1-21-18-31-27-17-23(7-8-26(21)27)29(36)34(25-5-3-2-4-6-25)20-28(35)32-19-22-11-15-33(16-12-22)24-9-13-30-14-10-24;3-2(4,5)1(6)7/h2-10,13-14,17-18,22,31H,11-12,15-16,19-20H2,1H3,(H,32,35);(H,6,7).
What are the key properties of 3-methyl-N-[2-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid?
3-methyl-N-[2-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 595.62 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22135058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).