(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-(6-nitro-1H-indol-3-yl)methanone

C18H14BrN3O3 — CID 136526527

IUPAC(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-(6-nitro-1H-indol-3-yl)methanone
SMILESO=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)N1CCc2cccc(Br)c2C1
InChIInChI=1S/C18H14BrN3O3/c19-16-3-1-2-11-6-7-21(10-15(11)16)18(23)14-9-20-17-8-12(22(24)25)4-5-13(14)17/h1-5,8-9,20H,6-7,10H2
InChIKeyJOAHGFNIHGZVCK-UHFFFAOYSA-N
MW400.23 g/mol
LogP4.04
Rot. Bonds2

About (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-(6-nitro-1H-indol-3-yl)methanone

(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-(6-nitro-1H-indol-3-yl)methanone (PubChem CID 136526527) has the molecular formula C18H14BrN3O3 and a molecular weight of 400.23 g/mol. Its IUPAC name is (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-(6-nitro-1H-indol-3-yl)methanone.

Molecular Properties

Compound Name(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-(6-nitro-1H-indol-3-yl)methanone
PubChem CID136526527
Molecular FormulaC18H14BrN3O3
Molecular Weight400.23 g/mol
Exact Mass399.02
IUPAC Name(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-(6-nitro-1H-indol-3-yl)methanone
SMILESO=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)N1CCc2cccc(Br)c2C1
InChIInChI=1S/C18H14BrN3O3/c19-16-3-1-2-11-6-7-21(10-15(11)16)18(23)14-9-20-17-8-12(22(24)25)4-5-13(14)17/h1-5,8-9,20H,6-7,10H2
InChIKeyJOAHGFNIHGZVCK-UHFFFAOYSA-N
XLogP4.04
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6-nitro-1H-indol-3-yl)-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone
CID 136517156
2-bromo-1-(6-nitro-1H-indol-3-yl)ethanone
CID 43308931
2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide
CID 133309071
3-bromo-6-nitro-1H-indole
CID 14707934
cyclopropyl-(6-nitro-1H-indol-3-yl)methanone
CID 43308968
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963
(2-bromo-4-nitrophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 99809949
methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
CID 75412293
(2-methylcyclopropyl)-(6-nitro-1H-indol-3-yl)methanone
CID 43308958
(6-nitro-1H-indol-3-yl)-thiophen-2-ylmethanone
CID 43463851
(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
CID 119327935
(2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 18138743

Frequently Asked Questions

What is the IUPAC name of (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-(6-nitro-1H-indol-3-yl)methanone?
The IUPAC name of (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-(6-nitro-1H-indol-3-yl)methanone (CID 136526527) is (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-(6-nitro-1H-indol-3-yl)methanone.
What is the SMILES notation for (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-(6-nitro-1H-indol-3-yl)methanone?
The canonical SMILES for (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-(6-nitro-1H-indol-3-yl)methanone is O=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)N1CCc2cccc(Br)c2C1.
What is the InChIKey of (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-(6-nitro-1H-indol-3-yl)methanone?
The InChIKey is JOAHGFNIHGZVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3/c19-16-3-1-2-11-6-7-21(10-15(11)16)18(23)14-9-20-17-8-12(22(24)25)4-5-13(14)17/h1-5,8-9,20H,6-7,10H2.
What are the key properties of (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-(6-nitro-1H-indol-3-yl)methanone?
(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-(6-nitro-1H-indol-3-yl)methanone has a molecular weight of 400.23 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-(6-nitro-1H-indol-3-yl)methanone is sourced from PubChem (CID 136526527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).