ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate

C38H56N6O6 — CID 162131276

IUPACethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILESCCOC(=O)c1c(CN(C)C)n(C)c2cc(C)c(O)c(CN(C)C)c12.CCOC(=O)c1c(CN(C)C)n(C)c2cc(C)c3c(c12)CN(C)CO3
InChIInChI=1S/C19H27N3O3.C19H29N3O3/c1-7-24-19(23)17-15(10-20(3)4)22(6)14-8-12(2)18-13(16(14)17)9-21(5)11-25-18;1-8-25-19(24)17-15(11-21(5)6)22(7)14-9-12(2)18(23)13(16(14)17)10-20(3)4/h8H,7,9-11H2,1-6H3;9,23H,8,10-11H2,1-7H3
InChIKeyZIRTWGJCHJHFEH-UHFFFAOYSA-N
MW692.90 g/mol
LogP5.00
Rot. Bonds10

About ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate

ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (PubChem CID 162131276) has the molecular formula C38H56N6O6 and a molecular weight of 692.90 g/mol. Its IUPAC name is ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
PubChem CID162131276
Molecular FormulaC38H56N6O6
Molecular Weight692.90 g/mol
Exact Mass692.43
IUPAC Nameethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILESCCOC(=O)c1c(CN(C)C)n(C)c2cc(C)c(O)c(CN(C)C)c12.CCOC(=O)c1c(CN(C)C)n(C)c2cc(C)c3c(c12)CN(C)CO3
InChIInChI=1S/C19H27N3O3.C19H29N3O3/c1-7-24-19(23)17-15(10-20(3)4)22(6)14-8-12(2)18-13(16(14)17)9-21(5)11-25-18;1-8-25-19(24)17-15(11-21(5)6)22(7)14-9-12(2)18(23)13(16(14)17)10-20(3)4/h8H,7,9-11H2,1-6H3;9,23H,8,10-11H2,1-7H3
InChIKeyZIRTWGJCHJHFEH-UHFFFAOYSA-N
XLogP5.00
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.90
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The IUPAC name of ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (CID 162131276) is ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.
What is the SMILES notation for ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The canonical SMILES for ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate is CCOC(=O)c1c(CN(C)C)n(C)c2cc(C)c(O)c(CN(C)C)c12.CCOC(=O)c1c(CN(C)C)n(C)c2cc(C)c3c(c12)CN(C)CO3.
What is the InChIKey of ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The InChIKey is ZIRTWGJCHJHFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3.C19H29N3O3/c1-7-24-19(23)17-15(10-20(3)4)22(6)14-8-12(2)18-13(16(14)17)9-21(5)11-25-18;1-8-25-19(24)17-15(11-21(5)6)22(7)14-9-12(2)18(23)13(16(14)17)10-20(3)4/h8H,7,9-11H2,1-6H3;9,23H,8,10-11H2,1-7H3.
What are the key properties of ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate has a molecular weight of 692.90 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate is sourced from PubChem (CID 162131276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).