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

C18H16BrN3O — CID 3556359

IUPACN-(2-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(Nc1ccccc1Br)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C18H16BrN3O/c19-14-6-2-4-8-16(14)21-18(23)22-10-9-13-12-5-1-3-7-15(12)20-17(13)11-22/h1-8,20H,9-11H2,(H,21,23)
InChIKeyNGAXPVYFRQWEOQ-UHFFFAOYSA-N
MW370.25 g/mol
LogP4.52
Rot. Bonds1

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

N-(2-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 3556359) has the molecular formula C18H16BrN3O and a molecular weight of 370.25 g/mol. Its IUPAC name is N-(2-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID3556359
Molecular FormulaC18H16BrN3O
Molecular Weight370.25 g/mol
Exact Mass369.05
IUPAC NameN-(2-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(Nc1ccccc1Br)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C18H16BrN3O/c19-14-6-2-4-8-16(14)21-18(23)22-10-9-13-12-5-1-3-7-15(12)20-17(13)11-22/h1-8,20H,9-11H2,(H,21,23)
InChIKeyNGAXPVYFRQWEOQ-UHFFFAOYSA-N
XLogP4.52
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.52
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-(2-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-(2-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 3556359) is N-(2-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is O=C(Nc1ccccc1Br)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of N-(2-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is NGAXPVYFRQWEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O/c19-14-6-2-4-8-16(14)21-18(23)22-10-9-13-12-5-1-3-7-15(12)20-17(13)11-22/h1-8,20H,9-11H2,(H,21,23).
What are the key properties of N-(2-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-(2-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 370.25 g/mol, XLogP of 4.52, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 3556359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).