(1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol

C29H30FN3O3 — CID 132504121

IUPAC(1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol
SMILESCOc1ccc([C@@H]2C[C@]3(C[C@H](c4ccc(F)cc4)N2)NCCc2c3[nH]c3ccc(O)cc23)cc1OC
InChIInChI=1S/C29H30FN3O3/c1-35-26-10-5-18(13-27(26)36-2)25-16-29(15-24(32-25)17-3-6-19(30)7-4-17)28-21(11-12-31-29)22-14-20(34)8-9-23(22)33-28/h3-10,13-14,24-25,31-34H,11-12,15-16H2,1-2H3/t24-,25+,29+/m1/s1
InChIKeyKLEJDUHTBWEGCQ-AHPZMPFVSA-N
MW487.58 g/mol
LogP5.24
Rot. Bonds4

About (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol

(1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol (PubChem CID 132504121) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol.

Molecular Properties

Compound Name(1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol
PubChem CID132504121
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name(1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol
SMILESCOc1ccc([C@@H]2C[C@]3(C[C@H](c4ccc(F)cc4)N2)NCCc2c3[nH]c3ccc(O)cc23)cc1OC
InChIInChI=1S/C29H30FN3O3/c1-35-26-10-5-18(13-27(26)36-2)25-16-29(15-24(32-25)17-3-6-19(30)7-4-17)28-21(11-12-31-29)22-14-20(34)8-9-23(22)33-28/h3-10,13-14,24-25,31-34H,11-12,15-16H2,1-2H3/t24-,25+,29+/m1/s1
InChIKeyKLEJDUHTBWEGCQ-AHPZMPFVSA-N
XLogP5.24
TPSA78.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol?
The IUPAC name of (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol (CID 132504121) is (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol.
What is the SMILES notation for (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol?
The canonical SMILES for (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol is COc1ccc([C@@H]2C[C@]3(C[C@H](c4ccc(F)cc4)N2)NCCc2c3[nH]c3ccc(O)cc23)cc1OC.
What is the InChIKey of (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol?
The InChIKey is KLEJDUHTBWEGCQ-AHPZMPFVSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-35-26-10-5-18(13-27(26)36-2)25-16-29(15-24(32-25)17-3-6-19(30)7-4-17)28-21(11-12-31-29)22-14-20(34)8-9-23(22)33-28/h3-10,13-14,24-25,31-34H,11-12,15-16H2,1-2H3/t24-,25+,29+/m1/s1.
What are the key properties of (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol?
(1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol has a molecular weight of 487.58 g/mol, XLogP of 5.24, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol is sourced from PubChem (CID 132504121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).