3-[6-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid

C30H30N4O4 — CID 56948503

IUPAC3-[6-(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)c3cc(-c4cccc(C(=O)O)c4)c4cc[nH]c4c3)CC1)C2
InChIInChI=1S/C30H30N4O4/c1-18(2)34-27-22(17-32-34)15-30(16-26(27)35)7-10-33(11-8-30)28(36)21-13-24(23-6-9-31-25(23)14-21)19-4-3-5-20(12-19)29(37)38/h3-6,9,12-14,17-18,31H,7-8,10-11,15-16H2,1-2H3,(H,37,38)
InChIKeyHTSATYCBQUXNDH-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.36
Rot. Bonds4

About 3-[6-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid

3-[6-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid (PubChem CID 56948503) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 3-[6-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid
PubChem CID56948503
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Name3-[6-(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)c3cc(-c4cccc(C(=O)O)c4)c4cc[nH]c4c3)CC1)C2
InChIInChI=1S/C30H30N4O4/c1-18(2)34-27-22(17-32-34)15-30(16-26(27)35)7-10-33(11-8-30)28(36)21-13-24(23-6-9-31-25(23)14-21)19-4-3-5-20(12-19)29(37)38/h3-6,9,12-14,17-18,31H,7-8,10-11,15-16H2,1-2H3,(H,37,38)
InChIKeyHTSATYCBQUXNDH-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 3-[6-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid?
The IUPAC name of 3-[6-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid (CID 56948503) is 3-[6-(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 3-[6-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid?
The canonical SMILES for 3-[6-(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)c3cc(-c4cccc(C(=O)O)c4)c4cc[nH]c4c3)CC1)C2.
What is the InChIKey of 3-[6-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid?
The InChIKey is HTSATYCBQUXNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-18(2)34-27-22(17-32-34)15-30(16-26(27)35)7-10-33(11-8-30)28(36)21-13-24(23-6-9-31-25(23)14-21)19-4-3-5-20(12-19)29(37)38/h3-6,9,12-14,17-18,31H,7-8,10-11,15-16H2,1-2H3,(H,37,38).
What are the key properties of 3-[6-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indol-4-yl]benzoic acid?
3-[6-(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 3-[6-(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 56948503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).