N-(4-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide

C19H16BrN3O2 — CID 15951956

IUPACN-(4-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
SMILESCC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccc(Br)cc4)cc3c21
InChIInChI=1S/C19H16BrN3O2/c1-10-9-21-19(25)17-16(10)14-8-11(2-7-15(14)23-17)18(24)22-13-5-3-12(20)4-6-13/h2-8,10,23H,9H2,1H3,(H,21,25)(H,22,24)
InChIKeyBDJGBNKCTHVCSF-UHFFFAOYSA-N
MW398.26 g/mol
LogP4.03
Rot. Bonds2

About N-(4-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide

N-(4-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide (PubChem CID 15951956) has the molecular formula C19H16BrN3O2 and a molecular weight of 398.26 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
PubChem CID15951956
Molecular FormulaC19H16BrN3O2
Molecular Weight398.26 g/mol
Exact Mass397.04
IUPAC NameN-(4-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
SMILESCC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccc(Br)cc4)cc3c21
InChIInChI=1S/C19H16BrN3O2/c1-10-9-21-19(25)17-16(10)14-8-11(2-7-15(14)23-17)18(24)22-13-5-3-12(20)4-6-13/h2-8,10,23H,9H2,1H3,(H,21,25)(H,22,24)
InChIKeyBDJGBNKCTHVCSF-UHFFFAOYSA-N
XLogP4.03
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 54.03
H-Bond Donors ≤ 53
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-(4-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide (CID 15951956) is N-(4-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide is CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccc(Br)cc4)cc3c21.
What is the InChIKey of N-(4-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide?
The InChIKey is BDJGBNKCTHVCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2/c1-10-9-21-19(25)17-16(10)14-8-11(2-7-15(14)23-17)18(24)22-13-5-3-12(20)4-6-13/h2-8,10,23H,9H2,1H3,(H,21,25)(H,22,24).
What are the key properties of N-(4-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide?
N-(4-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide has a molecular weight of 398.26 g/mol, XLogP of 4.03, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide is sourced from PubChem (CID 15951956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).