9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride

C21H24Cl2N2O2 — CID 67701046

IUPAC9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride
SMILESCOc1ccc(Cn2c3c(c4cc(C)ccc42)CCNC3)c(Cl)c1OC.Cl
InChIInChI=1S/C21H23ClN2O2.ClH/c1-13-4-6-17-16(10-13)15-8-9-23-11-18(15)24(17)12-14-5-7-19(25-2)21(26-3)20(14)22;/h4-7,10,23H,8-9,11-12H2,1-3H3;1H
InChIKeyICQXXEOCACNZGL-UHFFFAOYSA-N
MW407.34 g/mol
LogP4.74
Rot. Bonds4

About 9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride

9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride (PubChem CID 67701046) has the molecular formula C21H24Cl2N2O2 and a molecular weight of 407.34 g/mol. Its IUPAC name is 9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride.

Molecular Properties

Compound Name9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride
PubChem CID67701046
Molecular FormulaC21H24Cl2N2O2
Molecular Weight407.34 g/mol
Exact Mass406.12
IUPAC Name9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride
SMILESCOc1ccc(Cn2c3c(c4cc(C)ccc42)CCNC3)c(Cl)c1OC.Cl
InChIInChI=1S/C21H23ClN2O2.ClH/c1-13-4-6-17-16(10-13)15-8-9-23-11-18(15)24(17)12-14-5-7-19(25-2)21(26-3)20(14)22;/h4-7,10,23H,8-9,11-12H2,1-3H3;1H
InChIKeyICQXXEOCACNZGL-UHFFFAOYSA-N
XLogP4.74
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.74
H-Bond Donors ≤ 51
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 9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride?
The IUPAC name of 9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride (CID 67701046) is 9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride.
What is the SMILES notation for 9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride?
The canonical SMILES for 9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride is COc1ccc(Cn2c3c(c4cc(C)ccc42)CCNC3)c(Cl)c1OC.Cl.
What is the InChIKey of 9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride?
The InChIKey is ICQXXEOCACNZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2.ClH/c1-13-4-6-17-16(10-13)15-8-9-23-11-18(15)24(17)12-14-5-7-19(25-2)21(26-3)20(14)22;/h4-7,10,23H,8-9,11-12H2,1-3H3;1H.
What are the key properties of 9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride?
9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride has a molecular weight of 407.34 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;hydrochloride is sourced from PubChem (CID 67701046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).