4-[8-[(7-chloro-1-propan-2-ylindol-4-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

C26H28ClN3O3 — CID 54764943

About 4-[8-[(7-chloro-1-propan-2-ylindol-4-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

4-[8-[(7-chloro-1-propan-2-ylindol-4-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (PubChem CID 54764943) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is 4-[8-[(7-chloro-1-propan-2-ylindol-4-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[(7-chloro-1-propan-2-ylindol-4-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
• PubChem CID: 54764943
• Molecular Formula: C26H28ClN3O3
• Molecular Weight: 465.98 g/mol
• Exact Mass: 465.18
• IUPAC Name: 4-[8-[(7-chloro-1-propan-2-ylindol-4-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
• SMILES: CC(C)n1ccc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)ccc(Cl)c21
• InChI: InChI=1S/C26H28ClN3O3/c1-17(2)30-12-9-21-20(7-8-22(27)24(21)30)16-29-13-10-26(11-14-29)15-23(28-33-26)18-3-5-19(6-4-18)25(31)32/h3-9,12,17H,10-11,13-16H2,1-2H3,(H,31,32)
• InChIKey: PNVCPCHGPLENBL-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 67.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.98
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(7-chloro-1-propan-2-ylindol-4-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The IUPAC name of 4-[8-[(7-chloro-1-propan-2-ylindol-4-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (CID 54764943) is 4-[8-[(7-chloro-1-propan-2-ylindol-4-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

What is the SMILES notation for 4-[8-[(7-chloro-1-propan-2-ylindol-4-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The canonical SMILES for 4-[8-[(7-chloro-1-propan-2-ylindol-4-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is CC(C)n1ccc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)ccc(Cl)c21.

What is the InChIKey of 4-[8-[(7-chloro-1-propan-2-ylindol-4-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The InChIKey is PNVCPCHGPLENBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-17(2)30-12-9-21-20(7-8-22(27)24(21)30)16-29-13-10-26(11-14-29)15-23(28-33-26)18-3-5-19(6-4-18)25(31)32/h3-9,12,17H,10-11,13-16H2,1-2H3,(H,31,32).

What are the key properties of 4-[8-[(7-chloro-1-propan-2-ylindol-4-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

4-[8-[(7-chloro-1-propan-2-ylindol-4-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid has a molecular weight of 465.98 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(7-chloro-1-propan-2-ylindol-4-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is sourced from PubChem (CID 54764943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).