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

C22H24Cl2N4O — CID 44534417

IUPAC1-(3,4-dichlorophenyl)-8-methyl-N-[2-(methylamino)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCNCCNC(=O)C1Cc2c([nH]c3c(C)cccc23)C(c2ccc(Cl)c(Cl)c2)N1
InChIInChI=1S/C22H24Cl2N4O/c1-12-4-3-5-14-15-11-18(22(29)26-9-8-25-2)27-20(21(15)28-19(12)14)13-6-7-16(23)17(24)10-13/h3-7,10,18,20,25,27-28H,8-9,11H2,1-2H3,(H,26,29)
InChIKeyCSPDXERJCHGZEB-UHFFFAOYSA-N
MW431.37 g/mol
LogP3.72
Rot. Bonds5

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

1-(3,4-dichlorophenyl)-8-methyl-N-[2-(methylamino)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 44534417) has the molecular formula C22H24Cl2N4O and a molecular weight of 431.37 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-8-methyl-N-[2-(methylamino)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-8-methyl-N-[2-(methylamino)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID44534417
Molecular FormulaC22H24Cl2N4O
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name1-(3,4-dichlorophenyl)-8-methyl-N-[2-(methylamino)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCNCCNC(=O)C1Cc2c([nH]c3c(C)cccc23)C(c2ccc(Cl)c(Cl)c2)N1
InChIInChI=1S/C22H24Cl2N4O/c1-12-4-3-5-14-15-11-18(22(29)26-9-8-25-2)27-20(21(15)28-19(12)14)13-6-7-16(23)17(24)10-13/h3-7,10,18,20,25,27-28H,8-9,11H2,1-2H3,(H,26,29)
InChIKeyCSPDXERJCHGZEB-UHFFFAOYSA-N
XLogP3.72
TPSA68.95 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-8-methyl-N-[2-(methylamino)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-8-methyl-N-[2-(methylamino)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (CID 44534417) is 1-(3,4-dichlorophenyl)-8-methyl-N-[2-(methylamino)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-8-methyl-N-[2-(methylamino)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-8-methyl-N-[2-(methylamino)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is CNCCNC(=O)C1Cc2c([nH]c3c(C)cccc23)C(c2ccc(Cl)c(Cl)c2)N1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-8-methyl-N-[2-(methylamino)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is CSPDXERJCHGZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O/c1-12-4-3-5-14-15-11-18(22(29)26-9-8-25-2)27-20(21(15)28-19(12)14)13-6-7-16(23)17(24)10-13/h3-7,10,18,20,25,27-28H,8-9,11H2,1-2H3,(H,26,29).
What are the key properties of 1-(3,4-dichlorophenyl)-8-methyl-N-[2-(methylamino)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
1-(3,4-dichlorophenyl)-8-methyl-N-[2-(methylamino)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 431.37 g/mol, XLogP of 3.72, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-8-methyl-N-[2-(methylamino)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 44534417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).