diethyl 6-(2-aminoethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;5,7-dihydroindolo[2,3-b]carbazol-6-yl ethyl carbonate

C47H41N5O8 — CID 138673129

IUPACdiethyl 6-(2-aminoethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;5,7-dihydroindolo[2,3-b]carbazol-6-yl ethyl carbonate
SMILESCCOC(=O)Oc1c2[nH]c3ccccc3c2cc2c1[nH]c1ccccc12.CCOC(=O)c1ccc2[nH]c3c(OCCN)c4[nH]c5ccc(C(=O)OCC)cc5c4cc3c2c1
InChIInChI=1S/C26H25N3O5.C21H16N2O3/c1-3-32-25(30)14-5-7-20-16(11-14)18-13-19-17-12-15(26(31)33-4-2)6-8-21(17)29-23(19)24(22(18)28-20)34-10-9-27;1-2-25-21(24)26-20-18-14(12-7-3-5-9-16(12)22-18)11-15-13-8-4-6-10-17(13)23-19(15)20/h5-8,11-13,28-29H,3-4,9-10,27H2,1-2H3;3-11,22-23H,2H2,1H3
InChIKeyJOJHZNNWOUVQDJ-UHFFFAOYSA-N
MW803.87 g/mol
LogP10.14
Rot. Bonds9

About diethyl 6-(2-aminoethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;5,7-dihydroindolo[2,3-b]carbazol-6-yl ethyl carbonate

diethyl 6-(2-aminoethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;5,7-dihydroindolo[2,3-b]carbazol-6-yl ethyl carbonate (PubChem CID 138673129) has the molecular formula C47H41N5O8 and a molecular weight of 803.87 g/mol. Its IUPAC name is diethyl 6-(2-aminoethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;5,7-dihydroindolo[2,3-b]carbazol-6-yl ethyl carbonate.

Molecular Properties

Compound Namediethyl 6-(2-aminoethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;5,7-dihydroindolo[2,3-b]carbazol-6-yl ethyl carbonate
PubChem CID138673129
Molecular FormulaC47H41N5O8
Molecular Weight803.87 g/mol
Exact Mass803.30
IUPAC Namediethyl 6-(2-aminoethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;5,7-dihydroindolo[2,3-b]carbazol-6-yl ethyl carbonate
SMILESCCOC(=O)Oc1c2[nH]c3ccccc3c2cc2c1[nH]c1ccccc12.CCOC(=O)c1ccc2[nH]c3c(OCCN)c4[nH]c5ccc(C(=O)OCC)cc5c4cc3c2c1
InChIInChI=1S/C26H25N3O5.C21H16N2O3/c1-3-32-25(30)14-5-7-20-16(11-14)18-13-19-17-12-15(26(31)33-4-2)6-8-21(17)29-23(19)24(22(18)28-20)34-10-9-27;1-2-25-21(24)26-20-18-14(12-7-3-5-9-16(12)22-18)11-15-13-8-4-6-10-17(13)23-19(15)20/h5-8,11-13,28-29H,3-4,9-10,27H2,1-2H3;3-11,22-23H,2H2,1H3
InChIKeyJOJHZNNWOUVQDJ-UHFFFAOYSA-N
XLogP10.14
TPSA186.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.87
LogP ≤ 510.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 6-(2-aminoethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;5,7-dihydroindolo[2,3-b]carbazol-6-yl ethyl carbonate?
The IUPAC name of diethyl 6-(2-aminoethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;5,7-dihydroindolo[2,3-b]carbazol-6-yl ethyl carbonate (CID 138673129) is diethyl 6-(2-aminoethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;5,7-dihydroindolo[2,3-b]carbazol-6-yl ethyl carbonate.
What is the SMILES notation for diethyl 6-(2-aminoethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;5,7-dihydroindolo[2,3-b]carbazol-6-yl ethyl carbonate?
The canonical SMILES for diethyl 6-(2-aminoethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;5,7-dihydroindolo[2,3-b]carbazol-6-yl ethyl carbonate is CCOC(=O)Oc1c2[nH]c3ccccc3c2cc2c1[nH]c1ccccc12.CCOC(=O)c1ccc2[nH]c3c(OCCN)c4[nH]c5ccc(C(=O)OCC)cc5c4cc3c2c1.
What is the InChIKey of diethyl 6-(2-aminoethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;5,7-dihydroindolo[2,3-b]carbazol-6-yl ethyl carbonate?
The InChIKey is JOJHZNNWOUVQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5.C21H16N2O3/c1-3-32-25(30)14-5-7-20-16(11-14)18-13-19-17-12-15(26(31)33-4-2)6-8-21(17)29-23(19)24(22(18)28-20)34-10-9-27;1-2-25-21(24)26-20-18-14(12-7-3-5-9-16(12)22-18)11-15-13-8-4-6-10-17(13)23-19(15)20/h5-8,11-13,28-29H,3-4,9-10,27H2,1-2H3;3-11,22-23H,2H2,1H3.
What are the key properties of diethyl 6-(2-aminoethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;5,7-dihydroindolo[2,3-b]carbazol-6-yl ethyl carbonate?
diethyl 6-(2-aminoethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;5,7-dihydroindolo[2,3-b]carbazol-6-yl ethyl carbonate has a molecular weight of 803.87 g/mol, XLogP of 10.14, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-(2-aminoethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;5,7-dihydroindolo[2,3-b]carbazol-6-yl ethyl carbonate is sourced from PubChem (CID 138673129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).