1'-(3-chloroanilino)-2-(3-phenoxyphenyl)-5-(2-pyrrolidin-1-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C39H41ClN2O4 — CID 170713859

About 1'-(3-chloroanilino)-2-(3-phenoxyphenyl)-5-(2-pyrrolidin-1-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

1'-(3-chloroanilino)-2-(3-phenoxyphenyl)-5-(2-pyrrolidin-1-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 170713859) has the molecular formula C39H41ClN2O4 and a molecular weight of 637.22 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-2-(3-phenoxyphenyl)-5-(2-pyrrolidin-1-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 1'-(3-chloroanilino)-2-(3-phenoxyphenyl)-5-(2-pyrrolidin-1-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 170713859
• Molecular Formula: C39H41ClN2O4
• Molecular Weight: 637.22 g/mol
• Exact Mass: 636.28
• IUPAC Name: 1'-(3-chloroanilino)-2-(3-phenoxyphenyl)-5-(2-pyrrolidin-1-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: O=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc(OCCN3CCCC3)ccc1CC2c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C39H41ClN2O4/c40-30-9-7-10-31(26-30)41-39(37(43)44)18-16-38(17-19-39)35(28-8-6-13-34(24-28)46-32-11-2-1-3-12-32)25-29-14-15-33(27-36(29)38)45-23-22-42-20-4-5-21-42/h1-3,6-15,24,26-27,35,41H,4-5,16-23,25H2,(H,43,44)
• InChIKey: LIFJBXBNCVLNOM-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.22
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-2-(3-phenoxyphenyl)-5-(2-pyrrolidin-1-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of 1'-(3-chloroanilino)-2-(3-phenoxyphenyl)-5-(2-pyrrolidin-1-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 170713859) is 1'-(3-chloroanilino)-2-(3-phenoxyphenyl)-5-(2-pyrrolidin-1-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for 1'-(3-chloroanilino)-2-(3-phenoxyphenyl)-5-(2-pyrrolidin-1-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for 1'-(3-chloroanilino)-2-(3-phenoxyphenyl)-5-(2-pyrrolidin-1-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is O=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1cc(OCCN3CCCC3)ccc1CC2c1cccc(Oc2ccccc2)c1.

What is the InChIKey of 1'-(3-chloroanilino)-2-(3-phenoxyphenyl)-5-(2-pyrrolidin-1-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is LIFJBXBNCVLNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClN2O4/c40-30-9-7-10-31(26-30)41-39(37(43)44)18-16-38(17-19-39)35(28-8-6-13-34(24-28)46-32-11-2-1-3-12-32)25-29-14-15-33(27-36(29)38)45-23-22-42-20-4-5-21-42/h1-3,6-15,24,26-27,35,41H,4-5,16-23,25H2,(H,43,44).

What are the key properties of 1'-(3-chloroanilino)-2-(3-phenoxyphenyl)-5-(2-pyrrolidin-1-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

1'-(3-chloroanilino)-2-(3-phenoxyphenyl)-5-(2-pyrrolidin-1-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 637.22 g/mol, XLogP of 8.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-2-(3-phenoxyphenyl)-5-(2-pyrrolidin-1-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 170713859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).