(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)

C23H22ClF6N3O6 — CID 118745609

IUPAC(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(C(=O)N2CC3(CCNCC3)c3cc(Cl)ccc32)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20ClN3O2.2C2HF3O2/c1-25-17-10-13(4-7-22-17)18(24)23-12-19(5-8-21-9-6-19)15-11-14(20)2-3-16(15)23;2*3-2(4,5)1(6)7/h2-4,7,10-11,21H,5-6,8-9,12H2,1H3;2*(H,6,7)
InChIKeyYOTIFZWWXDKAIM-UHFFFAOYSA-N
MW585.89 g/mol
LogP4.29
Rot. Bonds2

About (5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)

(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745609) has the molecular formula C23H22ClF6N3O6 and a molecular weight of 585.89 g/mol. Its IUPAC name is (5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745609
Molecular FormulaC23H22ClF6N3O6
Molecular Weight585.89 g/mol
Exact Mass585.11
IUPAC Name(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(C(=O)N2CC3(CCNCC3)c3cc(Cl)ccc32)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20ClN3O2.2C2HF3O2/c1-25-17-10-13(4-7-22-17)18(24)23-12-19(5-8-21-9-6-19)15-11-14(20)2-3-16(15)23;2*3-2(4,5)1(6)7/h2-4,7,10-11,21H,5-6,8-9,12H2,1H3;2*(H,6,7)
InChIKeyYOTIFZWWXDKAIM-UHFFFAOYSA-N
XLogP4.29
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.89
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 118745609) is (5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) is COc1cc(C(=O)N2CC3(CCNCC3)c3cc(Cl)ccc32)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YOTIFZWWXDKAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2.2C2HF3O2/c1-25-17-10-13(4-7-22-17)18(24)23-12-19(5-8-21-9-6-19)15-11-14(20)2-3-16(15)23;2*3-2(4,5)1(6)7/h2-4,7,10-11,21H,5-6,8-9,12H2,1H3;2*(H,6,7).
What are the key properties of (5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?
(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.89 g/mol, XLogP of 4.29, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-(2-methoxy-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).