6-chloro-3-[(3-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-indol-2-one

C25H21Cl2F3N4O — CID 24951077

IUPAC6-chloro-3-[(3-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2C1(Cc1cccc(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C25H21Cl2F3N4O/c26-17-4-1-3-16(13-17)15-24(19-7-6-18(27)14-21(19)32-23(24)35)34-11-9-33(10-12-34)22-20(25(28,29)30)5-2-8-31-22/h1-8,13-14H,9-12,15H2,(H,32,35)
InChIKeyMXTOGWBJIDZODW-UHFFFAOYSA-N
MW521.37 g/mol
LogP5.62
Rot. Bonds4

About 6-chloro-3-[(3-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-indol-2-one

6-chloro-3-[(3-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-indol-2-one (PubChem CID 24951077) has the molecular formula C25H21Cl2F3N4O and a molecular weight of 521.37 g/mol. Its IUPAC name is 6-chloro-3-[(3-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-indol-2-one.

Molecular Properties

Compound Name6-chloro-3-[(3-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-indol-2-one
PubChem CID24951077
Molecular FormulaC25H21Cl2F3N4O
Molecular Weight521.37 g/mol
Exact Mass520.10
IUPAC Name6-chloro-3-[(3-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2C1(Cc1cccc(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C25H21Cl2F3N4O/c26-17-4-1-3-16(13-17)15-24(19-7-6-18(27)14-21(19)32-23(24)35)34-11-9-33(10-12-34)22-20(25(28,29)30)5-2-8-31-22/h1-8,13-14H,9-12,15H2,(H,32,35)
InChIKeyMXTOGWBJIDZODW-UHFFFAOYSA-N
XLogP5.62
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.37
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-indol-2-one?
The IUPAC name of 6-chloro-3-[(3-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-indol-2-one (CID 24951077) is 6-chloro-3-[(3-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-indol-2-one.
What is the SMILES notation for 6-chloro-3-[(3-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-indol-2-one?
The canonical SMILES for 6-chloro-3-[(3-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-indol-2-one is O=C1Nc2cc(Cl)ccc2C1(Cc1cccc(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 6-chloro-3-[(3-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-indol-2-one?
The InChIKey is MXTOGWBJIDZODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N4O/c26-17-4-1-3-16(13-17)15-24(19-7-6-18(27)14-21(19)32-23(24)35)34-11-9-33(10-12-34)22-20(25(28,29)30)5-2-8-31-22/h1-8,13-14H,9-12,15H2,(H,32,35).
What are the key properties of 6-chloro-3-[(3-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-indol-2-one?
6-chloro-3-[(3-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-indol-2-one has a molecular weight of 521.37 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-indol-2-one is sourced from PubChem (CID 24951077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).