(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid

C22H23F3N2O3 — CID 155836861

IUPAC(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)C1(CCNCC1)CN2C(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N2O.C2HF3O2/c1-15-7-8-18-17(13-15)20(9-11-21-12-10-20)14-22(18)19(23)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-8,13,21H,9-12,14H2,1H3;(H,6,7)
InChIKeySJCUMEYLUVTZFC-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.91
Rot. Bonds1

About (5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid

(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155836861) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is (5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155836861
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)C1(CCNCC1)CN2C(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N2O.C2HF3O2/c1-15-7-8-18-17(13-15)20(9-11-21-12-10-20)14-22(18)19(23)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-8,13,21H,9-12,14H2,1H3;(H,6,7)
InChIKeySJCUMEYLUVTZFC-UHFFFAOYSA-N
XLogP3.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid (CID 155836861) is (5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid is Cc1ccc2c(c1)C1(CCNCC1)CN2C(=O)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SJCUMEYLUVTZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O.C2HF3O2/c1-15-7-8-18-17(13-15)20(9-11-21-12-10-20)14-22(18)19(23)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-8,13,21H,9-12,14H2,1H3;(H,6,7).
What are the key properties of (5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid?
(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 420.43 g/mol, XLogP of 3.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).