N-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;hydrochloride

C21H23Cl3N4O — CID 44533103

IUPACN-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;hydrochloride
SMILESCN(C)CC1c2[nH]c3ccccc3c2CCN1C(=O)Nc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C21H22Cl2N4O.ClH/c1-26(2)12-19-20-15(14-5-3-4-6-18(14)25-20)9-10-27(19)21(28)24-13-7-8-16(22)17(23)11-13;/h3-8,11,19,25H,9-10,12H2,1-2H3,(H,24,28);1H
InChIKeyZXXGWJDRKUYWMZ-UHFFFAOYSA-N
MW453.80 g/mol
LogP5.59
Rot. Bonds3

About N-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;hydrochloride

N-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;hydrochloride (PubChem CID 44533103) has the molecular formula C21H23Cl3N4O and a molecular weight of 453.80 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;hydrochloride
PubChem CID44533103
Molecular FormulaC21H23Cl3N4O
Molecular Weight453.80 g/mol
Exact Mass452.09
IUPAC NameN-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;hydrochloride
SMILESCN(C)CC1c2[nH]c3ccccc3c2CCN1C(=O)Nc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C21H22Cl2N4O.ClH/c1-26(2)12-19-20-15(14-5-3-4-6-18(14)25-20)9-10-27(19)21(28)24-13-7-8-16(22)17(23)11-13;/h3-8,11,19,25H,9-10,12H2,1-2H3,(H,24,28);1H
InChIKeyZXXGWJDRKUYWMZ-UHFFFAOYSA-N
XLogP5.59
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.80
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;hydrochloride?
The IUPAC name of N-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;hydrochloride (CID 44533103) is N-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;hydrochloride is CN(C)CC1c2[nH]c3ccccc3c2CCN1C(=O)Nc1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of N-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;hydrochloride?
The InChIKey is ZXXGWJDRKUYWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O.ClH/c1-26(2)12-19-20-15(14-5-3-4-6-18(14)25-20)9-10-27(19)21(28)24-13-7-8-16(22)17(23)11-13;/h3-8,11,19,25H,9-10,12H2,1-2H3,(H,24,28);1H.
What are the key properties of N-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;hydrochloride?
N-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;hydrochloride has a molecular weight of 453.80 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 44533103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).