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

C29H29N5O4 — CID 57496614

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

3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzoic acid (PubChem CID 57496614) 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[3,2-c]pyridin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzoic acid
• PubChem CID: 57496614
• Molecular Formula: C29H29N5O4
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.22
• IUPAC Name: 3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzoic acid
• SMILES: CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc4c(-c5cccc(C(=O)O)c5)nccc4[nH]3)CC1)C2
• InChI: InChI=1S/C29H29N5O4/c1-17(2)34-26-20(16-31-34)14-29(15-24(26)35)7-10-33(11-8-29)27(36)23-13-21-22(32-23)6-9-30-25(21)18-4-3-5-19(12-18)28(37)38/h3-6,9,12-13,16-17,32H,7-8,10-11,14-15H2,1-2H3,(H,37,38)
• InChIKey: OYTBONCRVYVFRS-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 121.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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[3,2-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[3,2-c]pyridin-4-yl]benzoic acid (CID 57496614) is 3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[3,2-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[3,2-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[3,2-c]pyridin-4-yl]benzoic acid is CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc4c(-c5cccc(C(=O)O)c5)nccc4[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[3,2-c]pyridin-4-yl]benzoic acid?

The InChIKey is OYTBONCRVYVFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-17(2)34-26-20(16-31-34)14-29(15-24(26)35)7-10-33(11-8-29)27(36)23-13-21-22(32-23)6-9-30-25(21)18-4-3-5-19(12-18)28(37)38/h3-6,9,12-13,16-17,32H,7-8,10-11,14-15H2,1-2H3,(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[3,2-c]pyridin-4-yl]benzoic acid?

3-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-pyrrolo[3,2-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[3,2-c]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 57496614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).