4-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid

C30H30N4O4 — CID 56947994

IUPAC4-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid
SMILESCC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc4c(-c5ccc(C(=O)O)cc5)cccc4[nH]3)CC1)C2
InChIInChI=1S/C30H30N4O4/c1-18(2)34-27-21(17-31-34)15-30(16-26(27)35)10-12-33(13-11-30)28(36)25-14-23-22(4-3-5-24(23)32-25)19-6-8-20(9-7-19)29(37)38/h3-9,14,17-18,32H,10-13,15-16H2,1-2H3,(H,37,38)
InChIKeyCJXBPTFRHOUSQA-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.36
Rot. Bonds4

About 4-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid

4-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid (PubChem CID 56947994) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid
PubChem CID56947994
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Name4-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid
SMILESCC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc4c(-c5ccc(C(=O)O)cc5)cccc4[nH]3)CC1)C2
InChIInChI=1S/C30H30N4O4/c1-18(2)34-27-21(17-31-34)15-30(16-26(27)35)10-12-33(13-11-30)28(36)25-14-23-22(4-3-5-24(23)32-25)19-6-8-20(9-7-19)29(37)38/h3-9,14,17-18,32H,10-13,15-16H2,1-2H3,(H,37,38)
InChIKeyCJXBPTFRHOUSQA-UHFFFAOYSA-N
XLogP5.36
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid?
The IUPAC name of 4-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid (CID 56947994) is 4-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid is CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc4c(-c5ccc(C(=O)O)cc5)cccc4[nH]3)CC1)C2.
What is the InChIKey of 4-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid?
The InChIKey is CJXBPTFRHOUSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-18(2)34-27-21(17-31-34)15-30(16-26(27)35)10-12-33(13-11-30)28(36)25-14-23-22(4-3-5-24(23)32-25)19-6-8-20(9-7-19)29(37)38/h3-9,14,17-18,32H,10-13,15-16H2,1-2H3,(H,37,38).
What are the key properties of 4-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid?
4-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid has a molecular weight of 510.59 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid is sourced from PubChem (CID 56947994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).