(3S)-6-chloro-3-piperazine-1,4-diium-1-yl-3-(trifluoromethyl)-1H-indol-2-one

C13H15ClF3N3O+2 — CID 7013846

IUPAC(3S)-6-chloro-3-piperazine-1,4-diium-1-yl-3-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2[C@@]1([NH+]1CC[NH2+]CC1)C(F)(F)F
InChIInChI=1S/C13H13ClF3N3O/c14-8-1-2-9-10(7-8)19-11(21)12(9,13(15,16)17)20-5-3-18-4-6-20/h1-2,7,18H,3-6H2,(H,19,21)/p+2/t12-/m0/s1
InChIKeyFMPIJHWDYDDVOJ-LBPRGKRZSA-P
MW321.73 g/mol
LogP-0.49
Rot. Bonds1

About (3S)-6-chloro-3-piperazine-1,4-diium-1-yl-3-(trifluoromethyl)-1H-indol-2-one

(3S)-6-chloro-3-piperazine-1,4-diium-1-yl-3-(trifluoromethyl)-1H-indol-2-one (PubChem CID 7013846) has the molecular formula C13H15ClF3N3O+2 and a molecular weight of 321.73 g/mol. Its IUPAC name is (3S)-6-chloro-3-piperazine-1,4-diium-1-yl-3-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-6-chloro-3-piperazine-1,4-diium-1-yl-3-(trifluoromethyl)-1H-indol-2-one
PubChem CID7013846
Molecular FormulaC13H15ClF3N3O+2
Molecular Weight321.73 g/mol
Exact Mass321.08
IUPAC Name(3S)-6-chloro-3-piperazine-1,4-diium-1-yl-3-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2[C@@]1([NH+]1CC[NH2+]CC1)C(F)(F)F
InChIInChI=1S/C13H13ClF3N3O/c14-8-1-2-9-10(7-8)19-11(21)12(9,13(15,16)17)20-5-3-18-4-6-20/h1-2,7,18H,3-6H2,(H,19,21)/p+2/t12-/m0/s1
InChIKeyFMPIJHWDYDDVOJ-LBPRGKRZSA-P
XLogP-0.49
TPSA50.15 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-3-piperazine-1,4-diium-1-yl-3-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3S)-6-chloro-3-piperazine-1,4-diium-1-yl-3-(trifluoromethyl)-1H-indol-2-one (CID 7013846) is (3S)-6-chloro-3-piperazine-1,4-diium-1-yl-3-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3S)-6-chloro-3-piperazine-1,4-diium-1-yl-3-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3S)-6-chloro-3-piperazine-1,4-diium-1-yl-3-(trifluoromethyl)-1H-indol-2-one is O=C1Nc2cc(Cl)ccc2[C@@]1([NH+]1CC[NH2+]CC1)C(F)(F)F.
What is the InChIKey of (3S)-6-chloro-3-piperazine-1,4-diium-1-yl-3-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is FMPIJHWDYDDVOJ-LBPRGKRZSA-P. The full InChI is InChI=1S/C13H13ClF3N3O/c14-8-1-2-9-10(7-8)19-11(21)12(9,13(15,16)17)20-5-3-18-4-6-20/h1-2,7,18H,3-6H2,(H,19,21)/p+2/t12-/m0/s1.
What are the key properties of (3S)-6-chloro-3-piperazine-1,4-diium-1-yl-3-(trifluoromethyl)-1H-indol-2-one?
(3S)-6-chloro-3-piperazine-1,4-diium-1-yl-3-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 321.73 g/mol, XLogP of -0.49, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-3-piperazine-1,4-diium-1-yl-3-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 7013846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).