(2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C35H35ClN2O3 — CID 171918441

About (2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

(2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 171918441) has the molecular formula C35H35ClN2O3 and a molecular weight of 567.13 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 171918441
• Molecular Formula: C35H35ClN2O3
• Molecular Weight: 567.13 g/mol
• Exact Mass: 566.23
• IUPAC Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: O=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1C[C@@H]2C[C@@H](COc1cccnc1)c1ccccc1
• InChI: InChI=1S/C35H35ClN2O3/c36-29-11-6-12-30(22-29)38-35(33(39)40)17-15-34(16-18-35)28(20-26-10-4-5-14-32(26)34)21-27(25-8-2-1-3-9-25)24-41-31-13-7-19-37-23-31/h1-14,19,22-23,27-28,38H,15-18,20-21,24H2,(H,39,40)/t27-,28+,34?,35?/m0/s1
• InChIKey: FAHYAGTYXVVCIT-XTSPGPEZSA-N
• XLogP: 7.91
• TPSA: 71.45 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	567.13
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 171918441) is (2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for (2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for (2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is O=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1C[C@@H]2C[C@@H](COc1cccnc1)c1ccccc1.

What is the InChIKey of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is FAHYAGTYXVVCIT-XTSPGPEZSA-N. The full InChI is InChI=1S/C35H35ClN2O3/c36-29-11-6-12-30(22-29)38-35(33(39)40)17-15-34(16-18-35)28(20-26-10-4-5-14-32(26)34)21-27(25-8-2-1-3-9-25)24-41-31-13-7-19-37-23-31/h1-14,19,22-23,27-28,38H,15-18,20-21,24H2,(H,39,40)/t27-,28+,34?,35?/m0/s1.

What are the key properties of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

(2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 567.13 g/mol, XLogP of 7.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 171918441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).