(3-bromophenyl)-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanone

C18H13BrN2O — CID 71423282

IUPAC(3-bromophenyl)-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanone
SMILESO=C(C1=NCCc2c1[nH]c1ccccc21)c1cccc(Br)c1
InChIInChI=1S/C18H13BrN2O/c19-12-5-3-4-11(10-12)18(22)17-16-14(8-9-20-17)13-6-1-2-7-15(13)21-16/h1-7,10,21H,8-9H2
InChIKeyWMNMVSFXUTUXPK-UHFFFAOYSA-N
MW353.22 g/mol
LogP4.16
Rot. Bonds2

About (3-bromophenyl)-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanone

(3-bromophenyl)-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanone (PubChem CID 71423282) has the molecular formula C18H13BrN2O and a molecular weight of 353.22 g/mol. Its IUPAC name is (3-bromophenyl)-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanone.

Molecular Properties

Compound Name(3-bromophenyl)-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanone
PubChem CID71423282
Molecular FormulaC18H13BrN2O
Molecular Weight353.22 g/mol
Exact Mass352.02
IUPAC Name(3-bromophenyl)-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanone
SMILESO=C(C1=NCCc2c1[nH]c1ccccc21)c1cccc(Br)c1
InChIInChI=1S/C18H13BrN2O/c19-12-5-3-4-11(10-12)18(22)17-16-14(8-9-20-17)13-6-1-2-7-15(13)21-16/h1-7,10,21H,8-9H2
InChIKeyWMNMVSFXUTUXPK-UHFFFAOYSA-N
XLogP4.16
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzene-1,3-dicarboxylic acid;1-(trifluoromethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 174857403
3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 749764
1-(4-methylphenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 132837986
1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 136811326
1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride
CID 135755225
(3-bromophenyl)-(2-methylthiophen-3-yl)methanone
CID 102830603
1-(4-chlorophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 11242982
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-bromophenyl)methanone
CID 1048536
N-[1-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethyl]formamide
CID 136661005
2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene
CID 14318406
(3-bromophenyl)-(4,5-dibromo-1H-pyrrol-2-yl)methanone
CID 134110047
2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid
CID 3506906

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanone?
The IUPAC name of (3-bromophenyl)-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanone (CID 71423282) is (3-bromophenyl)-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanone.
What is the SMILES notation for (3-bromophenyl)-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanone?
The canonical SMILES for (3-bromophenyl)-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanone is O=C(C1=NCCc2c1[nH]c1ccccc21)c1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanone?
The InChIKey is WMNMVSFXUTUXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O/c19-12-5-3-4-11(10-12)18(22)17-16-14(8-9-20-17)13-6-1-2-7-15(13)21-16/h1-7,10,21H,8-9H2.
What are the key properties of (3-bromophenyl)-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanone?
(3-bromophenyl)-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanone has a molecular weight of 353.22 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanone is sourced from PubChem (CID 71423282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).