5-chloro-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid

C28H32ClF3N4O4 — CID 22135135

IUPAC5-chloro-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCC(CNC(=O)CN(C(=O)c2cc3cc(Cl)ccc3[nH]2)c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31ClN4O2.C2HF3O2/c1-18(2)30-12-10-19(11-13-30)16-28-25(32)17-31(22-6-4-3-5-7-22)26(33)24-15-20-14-21(27)8-9-23(20)29-24;3-2(4,5)1(6)7/h3-9,14-15,18-19,29H,10-13,16-17H2,1-2H3,(H,28,32);(H,6,7)
InChIKeyBYRHWMBABQWIIM-UHFFFAOYSA-N
MW581.04 g/mol
LogP5.34
Rot. Bonds7

About 5-chloro-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid

5-chloro-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 22135135) has the molecular formula C28H32ClF3N4O4 and a molecular weight of 581.04 g/mol. Its IUPAC name is 5-chloro-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID22135135
Molecular FormulaC28H32ClF3N4O4
Molecular Weight581.04 g/mol
Exact Mass580.21
IUPAC Name5-chloro-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCC(CNC(=O)CN(C(=O)c2cc3cc(Cl)ccc3[nH]2)c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31ClN4O2.C2HF3O2/c1-18(2)30-12-10-19(11-13-30)16-28-25(32)17-31(22-6-4-3-5-7-22)26(33)24-15-20-14-21(27)8-9-23(20)29-24;3-2(4,5)1(6)7/h3-9,14-15,18-19,29H,10-13,16-17H2,1-2H3,(H,28,32);(H,6,7)
InChIKeyBYRHWMBABQWIIM-UHFFFAOYSA-N
XLogP5.34
TPSA105.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.04
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 22135135) is 5-chloro-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)N1CCC(CNC(=O)CN(C(=O)c2cc3cc(Cl)ccc3[nH]2)c2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BYRHWMBABQWIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2.C2HF3O2/c1-18(2)30-12-10-19(11-13-30)16-28-25(32)17-31(22-6-4-3-5-7-22)26(33)24-15-20-14-21(27)8-9-23(20)29-24;3-2(4,5)1(6)7/h3-9,14-15,18-19,29H,10-13,16-17H2,1-2H3,(H,28,32);(H,6,7).
What are the key properties of 5-chloro-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-chloro-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 581.04 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22135135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).