2-methoxy-5-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]phenol

C20H22N2O2 — CID 10710980

IUPAC2-methoxy-5-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]phenol
SMILESCOc1ccc(CC2NCCc3c2[nH]c2ccc(C)cc32)cc1O
InChIInChI=1S/C20H22N2O2/c1-12-3-5-16-15(9-12)14-7-8-21-17(20(14)22-16)10-13-4-6-19(24-2)18(23)11-13/h3-6,9,11,17,21-23H,7-8,10H2,1-2H3
InChIKeyHBCUDXHBMCPNKW-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.62
Rot. Bonds3

About 2-methoxy-5-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]phenol

2-methoxy-5-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]phenol (PubChem CID 10710980) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-methoxy-5-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]phenol
PubChem CID10710980
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-methoxy-5-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]phenol
SMILESCOc1ccc(CC2NCCc3c2[nH]c2ccc(C)cc32)cc1O
InChIInChI=1S/C20H22N2O2/c1-12-3-5-16-15(9-12)14-7-8-21-17(20(14)22-16)10-13-4-6-19(24-2)18(23)11-13/h3-6,9,11,17,21-23H,7-8,10H2,1-2H3
InChIKeyHBCUDXHBMCPNKW-UHFFFAOYSA-N
XLogP3.62
TPSA57.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]phenol?
The IUPAC name of 2-methoxy-5-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]phenol (CID 10710980) is 2-methoxy-5-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]phenol.
What is the SMILES notation for 2-methoxy-5-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]phenol?
The canonical SMILES for 2-methoxy-5-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]phenol is COc1ccc(CC2NCCc3c2[nH]c2ccc(C)cc32)cc1O.
What is the InChIKey of 2-methoxy-5-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]phenol?
The InChIKey is HBCUDXHBMCPNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-12-3-5-16-15(9-12)14-7-8-21-17(20(14)22-16)10-13-4-6-19(24-2)18(23)11-13/h3-6,9,11,17,21-23H,7-8,10H2,1-2H3.
What are the key properties of 2-methoxy-5-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]phenol?
2-methoxy-5-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]phenol has a molecular weight of 322.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]phenol is sourced from PubChem (CID 10710980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).