6-bromo-1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;oxalic acid

C19H22BrN3O4 — CID 2836469

IUPAC6-bromo-1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;oxalic acid
SMILESNc1c2c(nc3ccc(Br)cc13)N(C1CCCCC1)CC2.O=C(O)C(=O)O
InChIInChI=1S/C17H20BrN3.C2H2O4/c18-11-6-7-15-14(10-11)16(19)13-8-9-21(17(13)20-15)12-4-2-1-3-5-12;3-1(4)2(5)6/h6-7,10,12H,1-5,8-9H2,(H2,19,20);(H,3,4)(H,5,6)
InChIKeyMCSSUBTVJCNDPE-UHFFFAOYSA-N
MW436.31 g/mol
LogP3.43
Rot. Bonds1

About 6-bromo-1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;oxalic acid

6-bromo-1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;oxalic acid (PubChem CID 2836469) has the molecular formula C19H22BrN3O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is 6-bromo-1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;oxalic acid.

Molecular Properties

Compound Name6-bromo-1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;oxalic acid
PubChem CID2836469
Molecular FormulaC19H22BrN3O4
Molecular Weight436.31 g/mol
Exact Mass435.08
IUPAC Name6-bromo-1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;oxalic acid
SMILESNc1c2c(nc3ccc(Br)cc13)N(C1CCCCC1)CC2.O=C(O)C(=O)O
InChIInChI=1S/C17H20BrN3.C2H2O4/c18-11-6-7-15-14(10-11)16(19)13-8-9-21(17(13)20-15)12-4-2-1-3-5-12;3-1(4)2(5)6/h6-7,10,12H,1-5,8-9H2,(H2,19,20);(H,3,4)(H,5,6)
InChIKeyMCSSUBTVJCNDPE-UHFFFAOYSA-N
XLogP3.43
TPSA116.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;oxalic acid?
The IUPAC name of 6-bromo-1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;oxalic acid (CID 2836469) is 6-bromo-1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;oxalic acid.
What is the SMILES notation for 6-bromo-1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;oxalic acid?
The canonical SMILES for 6-bromo-1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;oxalic acid is Nc1c2c(nc3ccc(Br)cc13)N(C1CCCCC1)CC2.O=C(O)C(=O)O.
What is the InChIKey of 6-bromo-1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;oxalic acid?
The InChIKey is MCSSUBTVJCNDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3.C2H2O4/c18-11-6-7-15-14(10-11)16(19)13-8-9-21(17(13)20-15)12-4-2-1-3-5-12;3-1(4)2(5)6/h6-7,10,12H,1-5,8-9H2,(H2,19,20);(H,3,4)(H,5,6).
What are the key properties of 6-bromo-1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;oxalic acid?
6-bromo-1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;oxalic acid has a molecular weight of 436.31 g/mol, XLogP of 3.43, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;oxalic acid is sourced from PubChem (CID 2836469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).