(3S)-3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C34H38N2O3 — CID 67087173

IUPAC(3S)-3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccc(C)cc34)cc2)cc1
InChIInChI=1S/C34H38N2O3/c1-4-5-29(21-33(37)38)28-11-13-30(14-12-28)39-23-27-9-7-26(8-10-27)22-36-18-16-34(17-19-36)24-35(3)32-15-6-25(2)20-31(32)34/h6-15,20,29H,16-19,21-24H2,1-3H3,(H,37,38)/t29-/m0/s1
InChIKeyLCBHFUFPPJJGPP-LJAQVGFWSA-N
MW522.69 g/mol
LogP6.14
Rot. Bonds8

About (3S)-3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 67087173) has the molecular formula C34H38N2O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID67087173
Molecular FormulaC34H38N2O3
Molecular Weight522.69 g/mol
Exact Mass522.29
IUPAC Name(3S)-3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccc(C)cc34)cc2)cc1
InChIInChI=1S/C34H38N2O3/c1-4-5-29(21-33(37)38)28-11-13-30(14-12-28)39-23-27-9-7-26(8-10-27)22-36-18-16-34(17-19-36)24-35(3)32-15-6-25(2)20-31(32)34/h6-15,20,29H,16-19,21-24H2,1-3H3,(H,37,38)/t29-/m0/s1
InChIKeyLCBHFUFPPJJGPP-LJAQVGFWSA-N
XLogP6.14
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 67087173) is (3S)-3-[4-[[4-[(1,5-dimethylspiro[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-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[4-[(1,5-dimethylspiro[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)c3ccc(C)cc34)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is LCBHFUFPPJJGPP-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H38N2O3/c1-4-5-29(21-33(37)38)28-11-13-30(14-12-28)39-23-27-9-7-26(8-10-27)22-36-18-16-34(17-19-36)24-35(3)32-15-6-25(2)20-31(32)34/h6-15,20,29H,16-19,21-24H2,1-3H3,(H,37,38)/t29-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 522.69 g/mol, XLogP of 6.14, 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-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 67087173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).