1-[2-[[4-(4-fluorophenyl)-1-propan-2-ylindol-3-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid

C30H35FN4O3 — CID 118897685

About 1-[2-[[4-(4-fluorophenyl)-1-propan-2-ylindol-3-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid

1-[2-[[4-(4-fluorophenyl)-1-propan-2-ylindol-3-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 118897685) has the molecular formula C30H35FN4O3 and a molecular weight of 518.63 g/mol. Its IUPAC name is 1-[2-[[4-(4-fluorophenyl)-1-propan-2-ylindol-3-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[4-(4-fluorophenyl)-1-propan-2-ylindol-3-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 118897685
• Molecular Formula: C30H35FN4O3
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.27
• IUPAC Name: 1-[2-[[4-(4-fluorophenyl)-1-propan-2-ylindol-3-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
• SMILES: CC(C)n1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)c2c(-c3ccc(F)cc3)cccc21
• InChI: InChI=1S/C30H35FN4O3/c1-20(2)35-17-22(27-24(5-4-6-25(27)35)21-7-9-23(31)10-8-21)16-33-18-30(19-33)15-26(32-38-30)34-13-11-29(3,12-14-34)28(36)37/h4-10,17,20H,11-16,18-19H2,1-3H3,(H,36,37)
• InChIKey: FCFCXLPIPZCXPW-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 70.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(4-fluorophenyl)-1-propan-2-ylindol-3-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[[4-(4-fluorophenyl)-1-propan-2-ylindol-3-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (CID 118897685) is 1-[2-[[4-(4-fluorophenyl)-1-propan-2-ylindol-3-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[[4-(4-fluorophenyl)-1-propan-2-ylindol-3-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[[4-(4-fluorophenyl)-1-propan-2-ylindol-3-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid is CC(C)n1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)c2c(-c3ccc(F)cc3)cccc21.

What is the InChIKey of 1-[2-[[4-(4-fluorophenyl)-1-propan-2-ylindol-3-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The InChIKey is FCFCXLPIPZCXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O3/c1-20(2)35-17-22(27-24(5-4-6-25(27)35)21-7-9-23(31)10-8-21)16-33-18-30(19-33)15-26(32-38-30)34-13-11-29(3,12-14-34)28(36)37/h4-10,17,20H,11-16,18-19H2,1-3H3,(H,36,37).

What are the key properties of 1-[2-[[4-(4-fluorophenyl)-1-propan-2-ylindol-3-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

1-[2-[[4-(4-fluorophenyl)-1-propan-2-ylindol-3-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 518.63 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-(4-fluorophenyl)-1-propan-2-ylindol-3-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 118897685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).