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

C26H28ClN3O4 — CID 66765066

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

4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66765066) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is 4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 66765066
• Molecular Formula: C26H28ClN3O4
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.18
• IUPAC Name: 4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• SMILES: CC(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2cccc(Cl)c21
• InChI: InChI=1S/C26H28ClN3O4/c1-17(2)29-15-19(21-4-3-5-22(27)23(21)29)14-28-12-10-26(11-13-28)16-30(25(33)34-26)20-8-6-18(7-9-20)24(31)32/h3-9,15,17H,10-14,16H2,1-2H3,(H,31,32)
• InChIKey: XPLQHIDGOMFRNU-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	5.57
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-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The IUPAC name of 4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66765066) is 4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

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

The canonical SMILES for 4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CC(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2cccc(Cl)c21.

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

The InChIKey is XPLQHIDGOMFRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-17(2)29-15-19(21-4-3-5-22(27)23(21)29)14-28-12-10-26(11-13-28)16-30(25(33)34-26)20-8-6-18(7-9-20)24(31)32/h3-9,15,17H,10-14,16H2,1-2H3,(H,31,32).

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

4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 481.98 g/mol, XLogP of 5.57, 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-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66765066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).