(1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C17H15BrN2 — CID 1134278

IUPAC(1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESBrc1ccccc1[C@@H]1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C17H15BrN2/c18-14-7-3-1-6-13(14)16-17-12(9-10-19-16)11-5-2-4-8-15(11)20-17/h1-8,16,19-20H,9-10H2/t16-/m0/s1
InChIKeyDJFBBNZOXCQBNF-INIZCTEOSA-N
MW327.22 g/mol
LogP4.17
Rot. Bonds1

About (1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 1134278) has the molecular formula C17H15BrN2 and a molecular weight of 327.22 g/mol. Its IUPAC name is (1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID1134278
Molecular FormulaC17H15BrN2
Molecular Weight327.22 g/mol
Exact Mass326.04
IUPAC Name(1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESBrc1ccccc1[C@@H]1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C17H15BrN2/c18-14-7-3-1-6-13(14)16-17-12(9-10-19-16)11-5-2-4-8-15(11)20-17/h1-8,16,19-20H,9-10H2/t16-/m0/s1
InChIKeyDJFBBNZOXCQBNF-INIZCTEOSA-N
XLogP4.17
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.17
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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Related Compounds

1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3300125
(1R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6938357
(1R)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 770530
1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5194964
2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol
CID 2831073
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 6419924
6-bromo-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5037312
1-(4-ethenylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 121486176
(1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7262088
1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 14946832
2-(2-bromophenyl)pyrrolidin-3-one;hydrochloride
CID 115051098
acetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993560

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 1134278) is (1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Brc1ccccc1[C@@H]1NCCc2c1[nH]c1ccccc21.
What is the InChIKey of (1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is DJFBBNZOXCQBNF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15BrN2/c18-14-7-3-1-6-13(14)16-17-12(9-10-19-16)11-5-2-4-8-15(11)20-17/h1-8,16,19-20H,9-10H2/t16-/m0/s1.
What are the key properties of (1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 327.22 g/mol, XLogP of 4.17, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 1134278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).