1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C26H26N2O — CID 3282736

IUPAC1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1cc(C)cc(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1
InChIInChI=1S/C26H26N2O/c1-17-12-18(2)14-20(13-17)25-26-22(10-11-27-25)23-15-21(8-9-24(23)28-26)29-16-19-6-4-3-5-7-19/h3-9,12-15,25,27-28H,10-11,16H2,1-2H3
InChIKeyQQOVDYIOYCUMSF-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.60
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3282736) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3282736
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1cc(C)cc(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1
InChIInChI=1S/C26H26N2O/c1-17-12-18(2)14-20(13-17)25-26-22(10-11-27-25)23-15-21(8-9-24(23)28-26)29-16-19-6-4-3-5-7-19/h3-9,12-15,25,27-28H,10-11,16H2,1-2H3
InChIKeyQQOVDYIOYCUMSF-UHFFFAOYSA-N
XLogP5.60
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Related Compounds

ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 143111398
6-phenylmethoxy-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3880139
1-(4-methoxy-2,3,6-trimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3995725
1-(2,6-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5038370
1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4682798
1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5024058
6-ethoxy-1-(3-fluoro-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3950884
6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3677572
1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4559336
(1R)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 51381649
1-(3,5-dichloro-2-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5019163
1-(5-tert-butyl-2-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3921750

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3282736) is 1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Cc1cc(C)cc(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is QQOVDYIOYCUMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O/c1-17-12-18(2)14-20(13-17)25-26-22(10-11-27-25)23-15-21(8-9-24(23)28-26)29-16-19-6-4-3-5-7-19/h3-9,12-15,25,27-28H,10-11,16H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 382.51 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3282736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).