4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

C30H35N3O3 — CID 54764690

About 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (PubChem CID 54764690) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
• PubChem CID: 54764690
• Molecular Formula: C30H35N3O3
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.27
• IUPAC Name: 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
• SMILES: Cc1cc(C2CC2)cc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C(C)C)c12
• InChI: InChI=1S/C30H35N3O3/c1-19(2)33-18-25(26-15-24(21-4-5-21)14-20(3)28(26)33)17-32-12-10-30(11-13-32)16-27(31-36-30)22-6-8-23(9-7-22)29(34)35/h6-9,14-15,18-19,21H,4-5,10-13,16-17H2,1-3H3,(H,34,35)
• InChIKey: GJDPFPVNVDWQFK-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 67.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The IUPAC name of 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (CID 54764690) is 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

What is the SMILES notation for 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The canonical SMILES for 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is Cc1cc(C2CC2)cc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C(C)C)c12.

What is the InChIKey of 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The InChIKey is GJDPFPVNVDWQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-19(2)33-18-25(26-15-24(21-4-5-21)14-20(3)28(26)33)17-32-12-10-30(11-13-32)16-27(31-36-30)22-6-8-23(9-7-22)29(34)35/h6-9,14-15,18-19,21H,4-5,10-13,16-17H2,1-3H3,(H,34,35).

What are the key properties of 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid has a molecular weight of 485.63 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(5-cyclopropyl-7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is sourced from PubChem (CID 54764690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).