8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride

C22H26Cl2N2O2 — CID 67843802

IUPAC8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
SMILESCCc1cc(Cl)c2[nH]c3c(c2c1)CCNC3Cc1ccc(OC)c(OC)c1.Cl
InChIInChI=1S/C22H25ClN2O2.ClH/c1-4-13-9-16-15-7-8-24-18(22(15)25-21(16)17(23)10-13)11-14-5-6-19(26-2)20(12-14)27-3;/h5-6,9-10,12,18,24-25H,4,7-8,11H2,1-3H3;1H
InChIKeyNZUIXZQKIMJLGX-UHFFFAOYSA-N
MW421.37 g/mol
LogP5.25
Rot. Bonds5

About 8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride

8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride (PubChem CID 67843802) has the molecular formula C22H26Cl2N2O2 and a molecular weight of 421.37 g/mol. Its IUPAC name is 8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride.

Molecular Properties

Compound Name8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
PubChem CID67843802
Molecular FormulaC22H26Cl2N2O2
Molecular Weight421.37 g/mol
Exact Mass420.14
IUPAC Name8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
SMILESCCc1cc(Cl)c2[nH]c3c(c2c1)CCNC3Cc1ccc(OC)c(OC)c1.Cl
InChIInChI=1S/C22H25ClN2O2.ClH/c1-4-13-9-16-15-7-8-24-18(22(15)25-21(16)17(23)10-13)11-14-5-6-19(26-2)20(12-14)27-3;/h5-6,9-10,12,18,24-25H,4,7-8,11H2,1-3H3;1H
InChIKeyNZUIXZQKIMJLGX-UHFFFAOYSA-N
XLogP5.25
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 55.25
H-Bond Donors ≤ 52
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 8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
The IUPAC name of 8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride (CID 67843802) is 8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride.
What is the SMILES notation for 8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
The canonical SMILES for 8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride is CCc1cc(Cl)c2[nH]c3c(c2c1)CCNC3Cc1ccc(OC)c(OC)c1.Cl.
What is the InChIKey of 8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
The InChIKey is NZUIXZQKIMJLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2.ClH/c1-4-13-9-16-15-7-8-24-18(22(15)25-21(16)17(23)10-13)11-14-5-6-19(26-2)20(12-14)27-3;/h5-6,9-10,12,18,24-25H,4,7-8,11H2,1-3H3;1H.
What are the key properties of 8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride has a molecular weight of 421.37 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride is sourced from PubChem (CID 67843802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).