3-[2-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid

C31H32N4O4 — CID 56947995

IUPAC3-[2-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid
SMILESCC(C)(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc4c(-c5cccc(C(=O)O)c5)cccc4[nH]3)CC1)C2
InChIInChI=1S/C31H32N4O4/c1-30(2,3)35-27-21(18-32-35)16-31(17-26(27)36)10-12-34(13-11-31)28(37)25-15-23-22(8-5-9-24(23)33-25)19-6-4-7-20(14-19)29(38)39/h4-9,14-15,18,33H,10-13,16-17H2,1-3H3,(H,38,39)
InChIKeyLHHYGFACCLSIRS-UHFFFAOYSA-N
MW524.62 g/mol
LogP5.54
Rot. Bonds3

About 3-[2-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid

3-[2-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid (PubChem CID 56947995) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-[2-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid
PubChem CID56947995
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Name3-[2-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid
SMILESCC(C)(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc4c(-c5cccc(C(=O)O)c5)cccc4[nH]3)CC1)C2
InChIInChI=1S/C31H32N4O4/c1-30(2,3)35-27-21(18-32-35)16-31(17-26(27)36)10-12-34(13-11-31)28(37)25-15-23-22(8-5-9-24(23)33-25)19-6-4-7-20(14-19)29(38)39/h4-9,14-15,18,33H,10-13,16-17H2,1-3H3,(H,38,39)
InChIKeyLHHYGFACCLSIRS-UHFFFAOYSA-N
XLogP5.54
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid?
The IUPAC name of 3-[2-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid (CID 56947995) is 3-[2-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid is CC(C)(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc4c(-c5cccc(C(=O)O)c5)cccc4[nH]3)CC1)C2.
What is the InChIKey of 3-[2-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid?
The InChIKey is LHHYGFACCLSIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-30(2,3)35-27-21(18-32-35)16-31(17-26(27)36)10-12-34(13-11-31)28(37)25-15-23-22(8-5-9-24(23)33-25)19-6-4-7-20(14-19)29(38)39/h4-9,14-15,18,33H,10-13,16-17H2,1-3H3,(H,38,39).
What are the key properties of 3-[2-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid?
3-[2-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid has a molecular weight of 524.62 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid is sourced from PubChem (CID 56947995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).