2-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-oxopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylic acid

C31H30Cl4N2O4 — CID 56996456

About 2-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-oxopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylic acid

2-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-oxopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylic acid (PubChem CID 56996456) has the molecular formula C31H30Cl4N2O4 and a molecular weight of 636.40 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-oxopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-oxopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylic acid
• PubChem CID: 56996456
• Molecular Formula: C31H30Cl4N2O4
• Molecular Weight: 636.40 g/mol
• Exact Mass: 634.10
• IUPAC Name: 2-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-oxopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylic acid
• SMILES: O=C(COCc1cc(Cl)cc(Cl)c1)C(CCC1N(C(=O)O)c2ccccc2C12CCNCC2)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C31H30Cl4N2O4/c32-21-13-19(14-22(33)16-21)17-41-18-28(38)23(20-5-7-25(34)26(35)15-20)6-8-29-31(9-11-36-12-10-31)24-3-1-2-4-27(24)37(29)30(39)40/h1-5,7,13-16,23,29,36H,6,8-12,17-18H2,(H,39,40)
• InChIKey: HUDXYUSLFLOMCI-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.40
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-oxopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylic acid?

The IUPAC name of 2-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-oxopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylic acid (CID 56996456) is 2-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-oxopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylic acid.

What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-oxopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylic acid?

The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-oxopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylic acid is O=C(COCc1cc(Cl)cc(Cl)c1)C(CCC1N(C(=O)O)c2ccccc2C12CCNCC2)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-oxopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylic acid?

The InChIKey is HUDXYUSLFLOMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl4N2O4/c32-21-13-19(14-22(33)16-21)17-41-18-28(38)23(20-5-7-25(34)26(35)15-20)6-8-29-31(9-11-36-12-10-31)24-3-1-2-4-27(24)37(29)30(39)40/h1-5,7,13-16,23,29,36H,6,8-12,17-18H2,(H,39,40).

What are the key properties of 2-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-oxopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylic acid?

2-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-oxopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylic acid has a molecular weight of 636.40 g/mol, XLogP of 8.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4-dichlorophenyl)-5-[(3,5-dichlorophenyl)methoxy]-4-oxopentyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylic acid is sourced from PubChem (CID 56996456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).