1'-(1H-indole-7-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid

C26H25F3N2O5 — CID 69075245

IUPAC1'-(1H-indole-7-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3cccc4cc[nH]c34)CC1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N2O3.C2HF3O2/c1-15-12-19-20(27)14-24(29-21(19)13-16(15)2)7-10-26(11-8-24)23(28)18-5-3-4-17-6-9-25-22(17)18;3-2(4,5)1(6)7/h3-6,9,12-13,25H,7-8,10-11,14H2,1-2H3;(H,6,7)
InChIKeyZTTIPYSHMDMTJN-UHFFFAOYSA-N
MW502.49 g/mol
LogP5.06
Rot. Bonds1

About 1'-(1H-indole-7-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid

1'-(1H-indole-7-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid (PubChem CID 69075245) has the molecular formula C26H25F3N2O5 and a molecular weight of 502.49 g/mol. Its IUPAC name is 1'-(1H-indole-7-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-(1H-indole-7-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid
PubChem CID69075245
Molecular FormulaC26H25F3N2O5
Molecular Weight502.49 g/mol
Exact Mass502.17
IUPAC Name1'-(1H-indole-7-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3cccc4cc[nH]c34)CC1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N2O3.C2HF3O2/c1-15-12-19-20(27)14-24(29-21(19)13-16(15)2)7-10-26(11-8-24)23(28)18-5-3-4-17-6-9-25-22(17)18;3-2(4,5)1(6)7/h3-6,9,12-13,25H,7-8,10-11,14H2,1-2H3;(H,6,7)
InChIKeyZTTIPYSHMDMTJN-UHFFFAOYSA-N
XLogP5.06
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(1H-indole-7-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-(1H-indole-7-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid (CID 69075245) is 1'-(1H-indole-7-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-(1H-indole-7-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-(1H-indole-7-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid is Cc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3cccc4cc[nH]c34)CC1)O2.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-(1H-indole-7-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZTTIPYSHMDMTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3.C2HF3O2/c1-15-12-19-20(27)14-24(29-21(19)13-16(15)2)7-10-26(11-8-24)23(28)18-5-3-4-17-6-9-25-22(17)18;3-2(4,5)1(6)7/h3-6,9,12-13,25H,7-8,10-11,14H2,1-2H3;(H,6,7).
What are the key properties of 1'-(1H-indole-7-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid?
1'-(1H-indole-7-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 502.49 g/mol, XLogP of 5.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1H-indole-7-carbonyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69075245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).