(1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)-7-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]

C30H32FN3O3 — CID 132504119

IUPAC(1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)-7-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
SMILESCOc1ccc2c3c([nH]c2c1)[C@]1(C[C@@H](c2ccc(OC)c(OC)c2)N[C@@H](c2ccc(F)cc2)C1)NCC3
InChIInChI=1S/C30H32FN3O3/c1-35-21-9-10-22-23-12-13-32-30(29(23)34-24(22)15-21)16-25(18-4-7-20(31)8-5-18)33-26(17-30)19-6-11-27(36-2)28(14-19)37-3/h4-11,14-15,25-26,32-34H,12-13,16-17H2,1-3H3/t25-,26+,30+/m1/s1
InChIKeyVHPRBQDDTZPKCO-YIIWZEITSA-N
MW501.60 g/mol
LogP5.54
Rot. Bonds5

About (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)-7-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]

(1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)-7-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] (PubChem CID 132504119) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)-7-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine].

Molecular Properties

Compound Name(1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)-7-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
PubChem CID132504119
Molecular FormulaC30H32FN3O3
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC Name(1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)-7-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
SMILESCOc1ccc2c3c([nH]c2c1)[C@]1(C[C@@H](c2ccc(OC)c(OC)c2)N[C@@H](c2ccc(F)cc2)C1)NCC3
InChIInChI=1S/C30H32FN3O3/c1-35-21-9-10-22-23-12-13-32-30(29(23)34-24(22)15-21)16-25(18-4-7-20(31)8-5-18)33-26(17-30)19-6-11-27(36-2)28(14-19)37-3/h4-11,14-15,25-26,32-34H,12-13,16-17H2,1-3H3/t25-,26+,30+/m1/s1
InChIKeyVHPRBQDDTZPKCO-YIIWZEITSA-N
XLogP5.54
TPSA67.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)-7-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] with MolForge

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Related Compounds

(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
6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]
CID 17339270
(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7048356
1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]
CID 162650712
7-methoxy-1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 11363862
6-fluoro-4'-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane];N-methylmethanamine
CID 142894027
6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4000308
1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 18702241
1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
CID 162670826
(1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 57384420
2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide
CID 5296118
6-methoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3481169

Frequently Asked Questions

What is the IUPAC name of (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)-7-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
The IUPAC name of (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)-7-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] (CID 132504119) is (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)-7-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine].
What is the SMILES notation for (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)-7-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
The canonical SMILES for (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)-7-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] is COc1ccc2c3c([nH]c2c1)[C@]1(C[C@@H](c2ccc(OC)c(OC)c2)N[C@@H](c2ccc(F)cc2)C1)NCC3.
What is the InChIKey of (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)-7-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
The InChIKey is VHPRBQDDTZPKCO-YIIWZEITSA-N. The full InChI is InChI=1S/C30H32FN3O3/c1-35-21-9-10-22-23-12-13-32-30(29(23)34-24(22)15-21)16-25(18-4-7-20(31)8-5-18)33-26(17-30)19-6-11-27(36-2)28(14-19)37-3/h4-11,14-15,25-26,32-34H,12-13,16-17H2,1-3H3/t25-,26+,30+/m1/s1.
What are the key properties of (1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)-7-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
(1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)-7-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] has a molecular weight of 501.60 g/mol, XLogP of 5.54, 5 rotatable bonds, 3 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)-7-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] is sourced from PubChem (CID 132504119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).