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

C29H29N5O4 — CID 56948504

IUPAC3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid
SMILESCC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc4c(-c5cccc(C(=O)O)c5)cncc4[nH]3)CC1)C2
InChIInChI=1S/C29H29N5O4/c1-17(2)34-26-20(14-31-34)12-29(13-25(26)35)6-8-33(9-7-29)27(36)23-11-21-22(15-30-16-24(21)32-23)18-4-3-5-19(10-18)28(37)38/h3-5,10-11,14-17,32H,6-9,12-13H2,1-2H3,(H,37,38)
InChIKeyWECUJSSWTZPGDL-UHFFFAOYSA-N
MW511.58 g/mol
LogP4.76
Rot. Bonds4

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

3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid (PubChem CID 56948504) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is 3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid
PubChem CID56948504
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Name3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid
SMILESCC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc4c(-c5cccc(C(=O)O)c5)cncc4[nH]3)CC1)C2
InChIInChI=1S/C29H29N5O4/c1-17(2)34-26-20(14-31-34)12-29(13-25(26)35)6-8-33(9-7-29)27(36)23-11-21-22(15-30-16-24(21)32-23)18-4-3-5-19(10-18)28(37)38/h3-5,10-11,14-17,32H,6-9,12-13H2,1-2H3,(H,37,38)
InChIKeyWECUJSSWTZPGDL-UHFFFAOYSA-N
XLogP4.76
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid?
The IUPAC name of 3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid (CID 56948504) is 3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid?
The canonical SMILES for 3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid is CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc4c(-c5cccc(C(=O)O)c5)cncc4[nH]3)CC1)C2.
What is the InChIKey of 3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid?
The InChIKey is WECUJSSWTZPGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-17(2)34-26-20(14-31-34)12-29(13-25(26)35)6-8-33(9-7-29)27(36)23-11-21-22(15-30-16-24(21)32-23)18-4-3-5-19(10-18)28(37)38/h3-5,10-11,14-17,32H,6-9,12-13H2,1-2H3,(H,37,38).
What are the key properties of 3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid?
3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid has a molecular weight of 511.58 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 56948504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).