6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide

C18H18BrN3OS — CID 75416966

IUPAC6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
SMILESO=C(NCCc1cccs1)N1CCc2[nH]c3c(Br)cccc3c2C1
InChIInChI=1S/C18H18BrN3OS/c19-15-5-1-4-13-14-11-22(9-7-16(14)21-17(13)15)18(23)20-8-6-12-3-2-10-24-12/h1-5,10,21H,6-9,11H2,(H,20,23)
InChIKeyHURPCTSDCJSQBS-UHFFFAOYSA-N
MW404.33 g/mol
LogP4.30
Rot. Bonds3

About 6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide

6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide (PubChem CID 75416966) has the molecular formula C18H18BrN3OS and a molecular weight of 404.33 g/mol. Its IUPAC name is 6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
PubChem CID75416966
Molecular FormulaC18H18BrN3OS
Molecular Weight404.33 g/mol
Exact Mass403.04
IUPAC Name6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
SMILESO=C(NCCc1cccs1)N1CCc2[nH]c3c(Br)cccc3c2C1
InChIInChI=1S/C18H18BrN3OS/c19-15-5-1-4-13-14-11-22(9-7-16(14)21-17(13)15)18(23)20-8-6-12-3-2-10-24-12/h1-5,10,21H,6-9,11H2,(H,20,23)
InChIKeyHURPCTSDCJSQBS-UHFFFAOYSA-N
XLogP4.30
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone
CID 56763650
4-(thiophene-2-carbonyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 121496273
2-(2,6-dibromophenoxy)-N-(2-thiophen-2-ylethyl)acetamide
CID 47449504
4-(2-oxo-2-piperidin-1-ylethyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 86912732
3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61190024
2-(pyrimidin-2-yloxymethyl)-N-(2-thiophen-2-ylethyl)morpholine-4-carboxamide
CID 5009855
4-(furan-2-carbonyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 3830233
(4R)-4-hydroxy-3,3,4-trimethyl-N-(2-thiophen-2-ylethyl)piperidine-1-carboxamide
CID 133110763
1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone
CID 84580201
N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide
CID 18138724
3-bromo-2-chloro-N-(2-thiophen-2-ylethyl)benzamide
CID 103977019
3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
CID 119071596

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide?
The IUPAC name of 6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide (CID 75416966) is 6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide.
What is the SMILES notation for 6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide?
The canonical SMILES for 6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide is O=C(NCCc1cccs1)N1CCc2[nH]c3c(Br)cccc3c2C1.
What is the InChIKey of 6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide?
The InChIKey is HURPCTSDCJSQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3OS/c19-15-5-1-4-13-14-11-22(9-7-16(14)21-17(13)15)18(23)20-8-6-12-3-2-10-24-12/h1-5,10,21H,6-9,11H2,(H,20,23).
What are the key properties of 6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide?
6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide has a molecular weight of 404.33 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide is sourced from PubChem (CID 75416966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).