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

C18H15Cl2N3O — CID 23113735

IUPACN-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C18H15Cl2N3O/c19-14-6-5-11(9-15(14)20)21-18(24)23-8-7-13-12-3-1-2-4-16(12)22-17(13)10-23/h1-6,9,22H,7-8,10H2,(H,21,24)
InChIKeyXRNPAYSNAHVSBA-UHFFFAOYSA-N
MW360.24 g/mol
LogP5.06
Rot. Bonds1

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

N-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 23113735) has the molecular formula C18H15Cl2N3O and a molecular weight of 360.24 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID23113735
Molecular FormulaC18H15Cl2N3O
Molecular Weight360.24 g/mol
Exact Mass359.06
IUPAC NameN-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C18H15Cl2N3O/c19-14-6-5-11(9-15(14)20)21-18(24)23-8-7-13-12-3-1-2-4-16(12)22-17(13)10-23/h1-6,9,22H,7-8,10H2,(H,21,24)
InChIKeyXRNPAYSNAHVSBA-UHFFFAOYSA-N
XLogP5.06
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.24
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 23113735) is N-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of N-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is XRNPAYSNAHVSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O/c19-14-6-5-11(9-15(14)20)21-18(24)23-8-7-13-12-3-1-2-4-16(12)22-17(13)10-23/h1-6,9,22H,7-8,10H2,(H,21,24).
What are the key properties of N-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 360.24 g/mol, XLogP of 5.06, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 23113735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).