4-[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 56948502

About 4-[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

4-[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 56948502) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-[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 Name: 4-[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: 56948502
• Molecular Formula: C29H29N5O4
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.22
• IUPAC Name: 4-[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
• SMILES: CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc4c(-c5ccc(C(=O)O)cc5)cncc4[nH]3)CC1)C2
• InChI: InChI=1S/C29H29N5O4/c1-17(2)34-26-20(14-31-34)12-29(13-25(26)35)7-9-33(10-8-29)27(36)23-11-21-22(15-30-16-24(21)32-23)18-3-5-19(6-4-18)28(37)38/h3-6,11,14-17,32H,7-10,12-13H2,1-2H3,(H,37,38)
• InChIKey: OIKUWZYIYYRWSF-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 4-[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 4-[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 56948502) is 4-[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 4-[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 4-[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(-c5ccc(C(=O)O)cc5)cncc4[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-pyrrolo[2,3-c]pyridin-4-yl]benzoic acid?

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

4-[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 4-[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 56948502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).