(1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C27H28N2O2 — CID 7082873

IUPAC(1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1COc1cccc(C)c1C
InChIInChI=1S/C27H28N2O2/c1-17-7-6-10-24(18(17)2)31-16-20-15-19(11-12-25(20)30-3)26-27-22(13-14-28-26)21-8-4-5-9-23(21)29-27/h4-12,15,26,28-29H,13-14,16H2,1-3H3/t26-/m1/s1
InChIKeyWBAACEJLSDGPQG-AREMUKBSSA-N
MW412.53 g/mol
LogP5.61
Rot. Bonds5

About (1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 7082873) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID7082873
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1COc1cccc(C)c1C
InChIInChI=1S/C27H28N2O2/c1-17-7-6-10-24(18(17)2)31-16-20-15-19(11-12-25(20)30-3)26-27-22(13-14-28-26)21-8-4-5-9-23(21)29-27/h4-12,15,26,28-29H,13-14,16H2,1-3H3/t26-/m1/s1
InChIKeyWBAACEJLSDGPQG-AREMUKBSSA-N
XLogP5.61
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 7082873) is (1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1COc1cccc(C)c1C.
What is the InChIKey of (1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is WBAACEJLSDGPQG-AREMUKBSSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-17-7-6-10-24(18(17)2)31-16-20-15-19(11-12-25(20)30-3)26-27-22(13-14-28-26)21-8-4-5-9-23(21)29-27/h4-12,15,26,28-29H,13-14,16H2,1-3H3/t26-/m1/s1.
What are the key properties of (1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 412.53 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 7082873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).