2-methoxy-6-[(Z)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]phenol

C21H20N2O3 — CID 166963826

IUPAC2-methoxy-6-[(Z)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]phenol
SMILESCOc1ccc2c3c([nH]c2c1)C(/C=C\c1cccc(OC)c1O)=NCC3
InChIInChI=1S/C21H20N2O3/c1-25-14-7-8-15-16-10-11-22-17(20(16)23-18(15)12-14)9-6-13-4-3-5-19(26-2)21(13)24/h3-9,12,23-24H,10-11H2,1-2H3/b9-6-
InChIKeyUYRLWDVOUYWGRB-TWGQIWQCSA-N
MW348.40 g/mol
LogP3.95
Rot. Bonds4

About 2-methoxy-6-[(Z)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]phenol

2-methoxy-6-[(Z)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]phenol (PubChem CID 166963826) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-methoxy-6-[(Z)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[(Z)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]phenol
PubChem CID166963826
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-methoxy-6-[(Z)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]phenol
SMILESCOc1ccc2c3c([nH]c2c1)C(/C=C\c1cccc(OC)c1O)=NCC3
InChIInChI=1S/C21H20N2O3/c1-25-14-7-8-15-16-10-11-22-17(20(16)23-18(15)12-14)9-6-13-4-3-5-19(26-2)21(13)24/h3-9,12,23-24H,10-11H2,1-2H3/b9-6-
InChIKeyUYRLWDVOUYWGRB-TWGQIWQCSA-N
XLogP3.95
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-6-[(Z)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]phenol?
The IUPAC name of 2-methoxy-6-[(Z)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]phenol (CID 166963826) is 2-methoxy-6-[(Z)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]phenol.
What is the SMILES notation for 2-methoxy-6-[(Z)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]phenol?
The canonical SMILES for 2-methoxy-6-[(Z)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]phenol is COc1ccc2c3c([nH]c2c1)C(/C=C\c1cccc(OC)c1O)=NCC3.
What is the InChIKey of 2-methoxy-6-[(Z)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]phenol?
The InChIKey is UYRLWDVOUYWGRB-TWGQIWQCSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-25-14-7-8-15-16-10-11-22-17(20(16)23-18(15)12-14)9-6-13-4-3-5-19(26-2)21(13)24/h3-9,12,23-24H,10-11H2,1-2H3/b9-6-.
What are the key properties of 2-methoxy-6-[(Z)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]phenol?
2-methoxy-6-[(Z)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]phenol has a molecular weight of 348.40 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[(Z)-2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethenyl]phenol is sourced from PubChem (CID 166963826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).