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

C33H36N2O3 — CID 51357276

IUPAC(3S)-3-[4-[[4-[(1-methylspiro[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)c3ccccc34)cc2)cc1
InChIInChI=1S/C33H36N2O3/c1-3-6-28(21-32(36)37)27-13-15-29(16-14-27)38-23-26-11-9-25(10-12-26)22-35-19-17-33(18-20-35)24-34(2)31-8-5-4-7-30(31)33/h4-5,7-16,28H,17-24H2,1-2H3,(H,36,37)/t28-/m0/s1
InChIKeyQRCCYPSGLCYDNW-NDEPHWFRSA-N
MW508.66 g/mol
LogP5.83
Rot. Bonds8

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

(3S)-3-[4-[[4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 51357276) has the molecular formula C33H36N2O3 and a molecular weight of 508.66 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[(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-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID51357276
Molecular FormulaC33H36N2O3
Molecular Weight508.66 g/mol
Exact Mass508.27
IUPAC Name(3S)-3-[4-[[4-[(1-methylspiro[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)c3ccccc34)cc2)cc1
InChIInChI=1S/C33H36N2O3/c1-3-6-28(21-32(36)37)27-13-15-29(16-14-27)38-23-26-11-9-25(10-12-26)22-35-19-17-33(18-20-35)24-34(2)31-8-5-4-7-30(31)33/h4-5,7-16,28H,17-24H2,1-2H3,(H,36,37)/t28-/m0/s1
InChIKeyQRCCYPSGLCYDNW-NDEPHWFRSA-N
XLogP5.83
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

LY-2881835
CID 51049992
(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
(3S)-3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 67087095
(3S)-3-[4-[[4-[[1-methyl-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 67087100
(3S)-3-[4-[[3-methyl-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 162673875
(3S)-3-[4-[[4-[(5-methoxy-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 67087160
(3S)-3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 67087173
(3R)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 132578495
(3S)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 162666840
(3R)-3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 162667620
(3S)-3-[4-[[3-fluoro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 162674998
(3S)-3-[4-[[4-[(1-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 162676881

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-[(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-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 51357276) is (3S)-3-[4-[[4-[(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-[(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-[(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)c3ccccc34)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is QRCCYPSGLCYDNW-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H36N2O3/c1-3-6-28(21-32(36)37)27-13-15-29(16-14-27)38-23-26-11-9-25(10-12-26)22-35-19-17-33(18-20-35)24-34(2)31-8-5-4-7-30(31)33/h4-5,7-16,28H,17-24H2,1-2H3,(H,36,37)/t28-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 508.66 g/mol, XLogP of 5.83, 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-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 51357276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).