6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C17H17BrN2S — CID 5218083

IUPAC6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCc1ccc(C2NCCc3c2[nH]c2ccc(Br)cc32)s1
InChIInChI=1S/C17H17BrN2S/c1-2-11-4-6-15(21-11)17-16-12(7-8-19-17)13-9-10(18)3-5-14(13)20-16/h3-6,9,17,19-20H,2,7-8H2,1H3
InChIKeyYHOQECFHQJVOBU-UHFFFAOYSA-N
MW361.31 g/mol
LogP4.79
Rot. Bonds2

About 6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 5218083) has the molecular formula C17H17BrN2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID5218083
Molecular FormulaC17H17BrN2S
Molecular Weight361.31 g/mol
Exact Mass360.03
IUPAC Name6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCc1ccc(C2NCCc3c2[nH]c2ccc(Br)cc32)s1
InChIInChI=1S/C17H17BrN2S/c1-2-11-4-6-15(21-11)17-16-12(7-8-19-17)13-9-10(18)3-5-14(13)20-16/h3-6,9,17,19-20H,2,7-8H2,1H3
InChIKeyYHOQECFHQJVOBU-UHFFFAOYSA-N
XLogP4.79
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 54.79
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-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Related Compounds

6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3924530
2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol
CID 143312751
6-bromo-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5037312
6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4678632
1-(2,5-dibromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4260691
6-bromo-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4274649
6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3973874
1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3933810
1-(3-bromo-5-methylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4618406
acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993553
6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 15341883
(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1426984

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 5218083) is 6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCc1ccc(C2NCCc3c2[nH]c2ccc(Br)cc32)s1.
What is the InChIKey of 6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is YHOQECFHQJVOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2S/c1-2-11-4-6-15(21-11)17-16-12(7-8-19-17)13-9-10(18)3-5-14(13)20-16/h3-6,9,17,19-20H,2,7-8H2,1H3.
What are the key properties of 6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 361.31 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 5218083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).