ditert-butyl 7,8-dimethoxy-1,5-dioxo-3,4-dihydroazepino[3,4-b]indole-2,10-dicarboxylate

C24H30N2O8 — CID 170859961

IUPACditert-butyl 7,8-dimethoxy-1,5-dioxo-3,4-dihydroazepino[3,4-b]indole-2,10-dicarboxylate
SMILESCOc1cc2c3c(n(C(=O)OC(C)(C)C)c2cc1OC)C(=O)N(C(=O)OC(C)(C)C)CCC3=O
InChIInChI=1S/C24H30N2O8/c1-23(2,3)33-21(29)25-10-9-15(27)18-13-11-16(31-7)17(32-8)12-14(13)26(19(18)20(25)28)22(30)34-24(4,5)6/h11-12H,9-10H2,1-8H3
InChIKeyCZVANRZQUIEGGH-UHFFFAOYSA-N
MW474.51 g/mol
LogP4.41
Rot. Bonds2

About ditert-butyl 7,8-dimethoxy-1,5-dioxo-3,4-dihydroazepino[3,4-b]indole-2,10-dicarboxylate

ditert-butyl 7,8-dimethoxy-1,5-dioxo-3,4-dihydroazepino[3,4-b]indole-2,10-dicarboxylate (PubChem CID 170859961) has the molecular formula C24H30N2O8 and a molecular weight of 474.51 g/mol. Its IUPAC name is ditert-butyl 7,8-dimethoxy-1,5-dioxo-3,4-dihydroazepino[3,4-b]indole-2,10-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 7,8-dimethoxy-1,5-dioxo-3,4-dihydroazepino[3,4-b]indole-2,10-dicarboxylate
PubChem CID170859961
Molecular FormulaC24H30N2O8
Molecular Weight474.51 g/mol
Exact Mass474.20
IUPAC Nameditert-butyl 7,8-dimethoxy-1,5-dioxo-3,4-dihydroazepino[3,4-b]indole-2,10-dicarboxylate
SMILESCOc1cc2c3c(n(C(=O)OC(C)(C)C)c2cc1OC)C(=O)N(C(=O)OC(C)(C)C)CCC3=O
InChIInChI=1S/C24H30N2O8/c1-23(2,3)33-21(29)25-10-9-15(27)18-13-11-16(31-7)17(32-8)12-14(13)26(19(18)20(25)28)22(30)34-24(4,5)6/h11-12H,9-10H2,1-8H3
InChIKeyCZVANRZQUIEGGH-UHFFFAOYSA-N
XLogP4.41
TPSA113.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 7,8-dimethoxy-1,5-dioxo-3,4-dihydroazepino[3,4-b]indole-2,10-dicarboxylate?
The IUPAC name of ditert-butyl 7,8-dimethoxy-1,5-dioxo-3,4-dihydroazepino[3,4-b]indole-2,10-dicarboxylate (CID 170859961) is ditert-butyl 7,8-dimethoxy-1,5-dioxo-3,4-dihydroazepino[3,4-b]indole-2,10-dicarboxylate.
What is the SMILES notation for ditert-butyl 7,8-dimethoxy-1,5-dioxo-3,4-dihydroazepino[3,4-b]indole-2,10-dicarboxylate?
The canonical SMILES for ditert-butyl 7,8-dimethoxy-1,5-dioxo-3,4-dihydroazepino[3,4-b]indole-2,10-dicarboxylate is COc1cc2c3c(n(C(=O)OC(C)(C)C)c2cc1OC)C(=O)N(C(=O)OC(C)(C)C)CCC3=O.
What is the InChIKey of ditert-butyl 7,8-dimethoxy-1,5-dioxo-3,4-dihydroazepino[3,4-b]indole-2,10-dicarboxylate?
The InChIKey is CZVANRZQUIEGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O8/c1-23(2,3)33-21(29)25-10-9-15(27)18-13-11-16(31-7)17(32-8)12-14(13)26(19(18)20(25)28)22(30)34-24(4,5)6/h11-12H,9-10H2,1-8H3.
What are the key properties of ditert-butyl 7,8-dimethoxy-1,5-dioxo-3,4-dihydroazepino[3,4-b]indole-2,10-dicarboxylate?
ditert-butyl 7,8-dimethoxy-1,5-dioxo-3,4-dihydroazepino[3,4-b]indole-2,10-dicarboxylate has a molecular weight of 474.51 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 7,8-dimethoxy-1,5-dioxo-3,4-dihydroazepino[3,4-b]indole-2,10-dicarboxylate is sourced from PubChem (CID 170859961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).