(3S)-3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C33H35ClN2O3 — CID 67087041

About (3S)-3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 67087041) has the molecular formula C33H35ClN2O3 and a molecular weight of 543.11 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
• PubChem CID: 67087041
• Molecular Formula: C33H35ClN2O3
• Molecular Weight: 543.11 g/mol
• Exact Mass: 542.23
• IUPAC Name: (3S)-3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
• SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3c(Cl)cccc34)cc2)cc1
• InChI: InChI=1S/C33H35ClN2O3/c1-3-5-27(20-31(37)38)26-12-14-28(15-13-26)39-22-25-10-8-24(9-11-25)21-36-18-16-33(17-19-36)23-35(2)32-29(33)6-4-7-30(32)34/h4,6-15,27H,16-23H2,1-2H3,(H,37,38)/t27-/m0/s1
• InChIKey: QYQPCBXOKNSAPQ-MHZLTWQESA-N
• XLogP: 6.48
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.11
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The IUPAC name of (3S)-3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 67087041) is (3S)-3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

What is the SMILES notation for (3S)-3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The canonical SMILES for (3S)-3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3c(Cl)cccc34)cc2)cc1.

What is the InChIKey of (3S)-3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The InChIKey is QYQPCBXOKNSAPQ-MHZLTWQESA-N. The full InChI is InChI=1S/C33H35ClN2O3/c1-3-5-27(20-31(37)38)26-12-14-28(15-13-26)39-22-25-10-8-24(9-11-25)21-36-18-16-33(17-19-36)23-35(2)32-29(33)6-4-7-30(32)34/h4,6-15,27H,16-23H2,1-2H3,(H,37,38)/t27-/m0/s1.

What are the key properties of (3S)-3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

(3S)-3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 543.11 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 67087041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).