1-(3,4-dichlorophenyl)-N-[2-(2-hydroxyethylamino)ethyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

C23H22Cl2N4O2 — CID 156869241

IUPAC1-(3,4-dichlorophenyl)-N-[2-(2-hydroxyethylamino)ethyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCc1cccc2c1[nH]c1c(-c3ccc(Cl)c(Cl)c3)nc(C(=O)NCCNCCO)cc12
InChIInChI=1S/C23H22Cl2N4O2/c1-13-3-2-4-15-16-12-19(23(31)27-8-7-26-9-10-30)28-21(22(16)29-20(13)15)14-5-6-17(24)18(25)11-14/h2-6,11-12,26,29-30H,7-10H2,1H3,(H,27,31)
InChIKeyPYOCZIYGCLROKQ-UHFFFAOYSA-N
MW457.36 g/mol
LogP4.31
Rot. Bonds7

About 1-(3,4-dichlorophenyl)-N-[2-(2-hydroxyethylamino)ethyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

1-(3,4-dichlorophenyl)-N-[2-(2-hydroxyethylamino)ethyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 156869241) has the molecular formula C23H22Cl2N4O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-[2-(2-hydroxyethylamino)ethyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-[2-(2-hydroxyethylamino)ethyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID156869241
Molecular FormulaC23H22Cl2N4O2
Molecular Weight457.36 g/mol
Exact Mass456.11
IUPAC Name1-(3,4-dichlorophenyl)-N-[2-(2-hydroxyethylamino)ethyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCc1cccc2c1[nH]c1c(-c3ccc(Cl)c(Cl)c3)nc(C(=O)NCCNCCO)cc12
InChIInChI=1S/C23H22Cl2N4O2/c1-13-3-2-4-15-16-12-19(23(31)27-8-7-26-9-10-30)28-21(22(16)29-20(13)15)14-5-6-17(24)18(25)11-14/h2-6,11-12,26,29-30H,7-10H2,1H3,(H,27,31)
InChIKeyPYOCZIYGCLROKQ-UHFFFAOYSA-N
XLogP4.31
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 166625635
N-(2-aminoethyl)-1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide;hydrochloride
CID 153312546
1-(4-chlorophenyl)-N-ethyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172750422
N-[2-(dimethylamino)ethyl]-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide;hydrochloride
CID 166760645
methyl 1-(7-chloroquinolin-2-yl)-8-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 100999635
N-(2-aminoethyl)-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide;ethane-1,2-diamine;1-[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]ethanone
CID 158330800
2,7-dimethyl-N-propyl-1H-indole-3-carboxamide
CID 65335219
1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole-3-carbohydrazide
CID 141453848
N-(3-imidazol-1-ylpropyl)-1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6314230
1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide
CID 59672249
N-(2-acetamidoethyl)-4-chloroquinoline-2-carboxamide
CID 63375771
1-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6217319

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-[2-(2-hydroxyethylamino)ethyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-[2-(2-hydroxyethylamino)ethyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide (CID 156869241) is 1-(3,4-dichlorophenyl)-N-[2-(2-hydroxyethylamino)ethyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-[2-(2-hydroxyethylamino)ethyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-[2-(2-hydroxyethylamino)ethyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide is Cc1cccc2c1[nH]c1c(-c3ccc(Cl)c(Cl)c3)nc(C(=O)NCCNCCO)cc12.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-[2-(2-hydroxyethylamino)ethyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is PYOCZIYGCLROKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2/c1-13-3-2-4-15-16-12-19(23(31)27-8-7-26-9-10-30)28-21(22(16)29-20(13)15)14-5-6-17(24)18(25)11-14/h2-6,11-12,26,29-30H,7-10H2,1H3,(H,27,31).
What are the key properties of 1-(3,4-dichlorophenyl)-N-[2-(2-hydroxyethylamino)ethyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide?
1-(3,4-dichlorophenyl)-N-[2-(2-hydroxyethylamino)ethyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 457.36 g/mol, XLogP of 4.31, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-[2-(2-hydroxyethylamino)ethyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 156869241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).