diethyl 2,6-diamino-1,5-dinaphthalen-1-yl-4,8-dihydropyrrolo[2,3-f]indole-3,7-dicarboxylate

C36H32N4O4 — CID 102301546

IUPACdiethyl 2,6-diamino-1,5-dinaphthalen-1-yl-4,8-dihydropyrrolo[2,3-f]indole-3,7-dicarboxylate
SMILESCCOC(=O)c1c2c(n(-c3cccc4ccccc34)c1N)Cc1c(C(=O)OCC)c(N)n(-c3cccc4ccccc34)c1C2
InChIInChI=1S/C36H32N4O4/c1-3-43-35(41)31-25-19-30-26(20-29(25)39(33(31)37)27-17-9-13-21-11-5-7-15-23(21)27)32(36(42)44-4-2)34(38)40(30)28-18-10-14-22-12-6-8-16-24(22)28/h5-18H,3-4,19-20,37-38H2,1-2H3
InChIKeyZIMFBVKJZSJICQ-UHFFFAOYSA-N
MW584.68 g/mol
LogP6.59
Rot. Bonds6

About diethyl 2,6-diamino-1,5-dinaphthalen-1-yl-4,8-dihydropyrrolo[2,3-f]indole-3,7-dicarboxylate

diethyl 2,6-diamino-1,5-dinaphthalen-1-yl-4,8-dihydropyrrolo[2,3-f]indole-3,7-dicarboxylate (PubChem CID 102301546) has the molecular formula C36H32N4O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is diethyl 2,6-diamino-1,5-dinaphthalen-1-yl-4,8-dihydropyrrolo[2,3-f]indole-3,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-diamino-1,5-dinaphthalen-1-yl-4,8-dihydropyrrolo[2,3-f]indole-3,7-dicarboxylate
PubChem CID102301546
Molecular FormulaC36H32N4O4
Molecular Weight584.68 g/mol
Exact Mass584.24
IUPAC Namediethyl 2,6-diamino-1,5-dinaphthalen-1-yl-4,8-dihydropyrrolo[2,3-f]indole-3,7-dicarboxylate
SMILESCCOC(=O)c1c2c(n(-c3cccc4ccccc34)c1N)Cc1c(C(=O)OCC)c(N)n(-c3cccc4ccccc34)c1C2
InChIInChI=1S/C36H32N4O4/c1-3-43-35(41)31-25-19-30-26(20-29(25)39(33(31)37)27-17-9-13-21-11-5-7-15-23(21)27)32(36(42)44-4-2)34(38)40(30)28-18-10-14-22-12-6-8-16-24(22)28/h5-18H,3-4,19-20,37-38H2,1-2H3
InChIKeyZIMFBVKJZSJICQ-UHFFFAOYSA-N
XLogP6.59
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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ethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
CID 658834
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-amino-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2340669
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
ethyl 2,3-dimethylbenzo[e]indole-1-carboxylate
CID 170074129
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CID 2829187
ethyl (2S,6S,8S,12S)-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 124720658
8-(2-amino-3-ethoxycarbonylpyrrolo[3,2-b]quinoxalin-1-yl)quinoline-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-diamino-1,5-dinaphthalen-1-yl-4,8-dihydropyrrolo[2,3-f]indole-3,7-dicarboxylate?
The IUPAC name of diethyl 2,6-diamino-1,5-dinaphthalen-1-yl-4,8-dihydropyrrolo[2,3-f]indole-3,7-dicarboxylate (CID 102301546) is diethyl 2,6-diamino-1,5-dinaphthalen-1-yl-4,8-dihydropyrrolo[2,3-f]indole-3,7-dicarboxylate.
What is the SMILES notation for diethyl 2,6-diamino-1,5-dinaphthalen-1-yl-4,8-dihydropyrrolo[2,3-f]indole-3,7-dicarboxylate?
The canonical SMILES for diethyl 2,6-diamino-1,5-dinaphthalen-1-yl-4,8-dihydropyrrolo[2,3-f]indole-3,7-dicarboxylate is CCOC(=O)c1c2c(n(-c3cccc4ccccc34)c1N)Cc1c(C(=O)OCC)c(N)n(-c3cccc4ccccc34)c1C2.
What is the InChIKey of diethyl 2,6-diamino-1,5-dinaphthalen-1-yl-4,8-dihydropyrrolo[2,3-f]indole-3,7-dicarboxylate?
The InChIKey is ZIMFBVKJZSJICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O4/c1-3-43-35(41)31-25-19-30-26(20-29(25)39(33(31)37)27-17-9-13-21-11-5-7-15-23(21)27)32(36(42)44-4-2)34(38)40(30)28-18-10-14-22-12-6-8-16-24(22)28/h5-18H,3-4,19-20,37-38H2,1-2H3.
What are the key properties of diethyl 2,6-diamino-1,5-dinaphthalen-1-yl-4,8-dihydropyrrolo[2,3-f]indole-3,7-dicarboxylate?
diethyl 2,6-diamino-1,5-dinaphthalen-1-yl-4,8-dihydropyrrolo[2,3-f]indole-3,7-dicarboxylate has a molecular weight of 584.68 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-diamino-1,5-dinaphthalen-1-yl-4,8-dihydropyrrolo[2,3-f]indole-3,7-dicarboxylate is sourced from PubChem (CID 102301546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).