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

C29H35F3N4O4 — CID 162037387

IUPAC3-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1c[nH]c2cc(C(=O)N[C@@H](C(=O)NCC3CCN(C(C)C)CC3)c3ccccc3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34N4O2.C2HF3O2/c1-18(2)31-13-11-20(12-14-31)17-29-27(33)25(21-7-5-4-6-8-21)30-26(32)22-9-10-23-19(3)16-28-24(23)15-22;3-2(4,5)1(6)7/h4-10,15-16,18,20,25,28H,11-14,17H2,1-3H3,(H,29,33)(H,30,32);(H,6,7)/t25-;/m1./s1
InChIKeyPZFYLSFZODJRKE-VQIWEWKSSA-N
MW560.62 g/mol
LogP4.82
Rot. Bonds7

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

3-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 162037387) has the molecular formula C29H35F3N4O4 and a molecular weight of 560.62 g/mol. Its IUPAC name is 3-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID162037387
Molecular FormulaC29H35F3N4O4
Molecular Weight560.62 g/mol
Exact Mass560.26
IUPAC Name3-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1c[nH]c2cc(C(=O)N[C@@H](C(=O)NCC3CCN(C(C)C)CC3)c3ccccc3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34N4O2.C2HF3O2/c1-18(2)31-13-11-20(12-14-31)17-29-27(33)25(21-7-5-4-6-8-21)30-26(32)22-9-10-23-19(3)16-28-24(23)15-22;3-2(4,5)1(6)7/h4-10,15-16,18,20,25,28H,11-14,17H2,1-3H3,(H,29,33)(H,30,32);(H,6,7)/t25-;/m1./s1
InChIKeyPZFYLSFZODJRKE-VQIWEWKSSA-N
XLogP4.82
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid (CID 162037387) is 3-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid is Cc1c[nH]c2cc(C(=O)N[C@@H](C(=O)NCC3CCN(C(C)C)CC3)c3ccccc3)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PZFYLSFZODJRKE-VQIWEWKSSA-N. The full InChI is InChI=1S/C27H34N4O2.C2HF3O2/c1-18(2)31-13-11-20(12-14-31)17-29-27(33)25(21-7-5-4-6-8-21)30-26(32)22-9-10-23-19(3)16-28-24(23)15-22;3-2(4,5)1(6)7/h4-10,15-16,18,20,25,28H,11-14,17H2,1-3H3,(H,29,33)(H,30,32);(H,6,7)/t25-;/m1./s1.
What are the key properties of 3-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid?
3-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 560.62 g/mol, XLogP of 4.82, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162037387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).