ethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate

C50H51N7O14S — CID 159055959

IUPACethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3ccc(Oc4ccc(S(=O)(=O)NN5CCOCC5)cc4)cc3c2c1COC.COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(Oc4ccc([N+](=O)[O-])cc4OC)cc3c12
InChIInChI=1S/C26H28N4O7S.C24H23N3O7/c1-3-36-26(31)25-21(16-34-2)24-20-14-18(6-9-22(20)28-23(24)15-27-25)37-17-4-7-19(8-5-17)38(32,33)29-30-10-12-35-13-11-30;1-13(2)33-24(28)23-17(12-31-3)22-16-10-15(6-7-18(16)26-19(22)11-25-23)34-20-8-5-14(27(29)30)9-21(20)32-4/h4-9,14-15,28-29H,3,10-13,16H2,1-2H3;5-11,13,26H,12H2,1-4H3
InChIKeyJXWADWQEZLQCFR-UHFFFAOYSA-N
MW1006.06 g/mol
LogP8.49
Rot. Bonds17

About ethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 159055959) has the molecular formula C50H51N7O14S and a molecular weight of 1006.06 g/mol. Its IUPAC name is ethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID159055959
Molecular FormulaC50H51N7O14S
Molecular Weight1006.06 g/mol
Exact Mass1005.32
IUPAC Nameethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3ccc(Oc4ccc(S(=O)(=O)NN5CCOCC5)cc4)cc3c2c1COC.COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(Oc4ccc([N+](=O)[O-])cc4OC)cc3c12
InChIInChI=1S/C26H28N4O7S.C24H23N3O7/c1-3-36-26(31)25-21(16-34-2)24-20-14-18(6-9-22(20)28-23(24)15-27-25)37-17-4-7-19(8-5-17)38(32,33)29-30-10-12-35-13-11-30;1-13(2)33-24(28)23-17(12-31-3)22-16-10-15(6-7-18(16)26-19(22)11-25-23)34-20-8-5-14(27(29)30)9-21(20)32-4/h4-9,14-15,28-29H,3,10-13,16H2,1-2H3;5-11,13,26H,12H2,1-4H3
InChIKeyJXWADWQEZLQCFR-UHFFFAOYSA-N
XLogP8.49
TPSA257.89 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.06
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 159055959) is ethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1ncc2[nH]c3ccc(Oc4ccc(S(=O)(=O)NN5CCOCC5)cc4)cc3c2c1COC.COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(Oc4ccc([N+](=O)[O-])cc4OC)cc3c12.
What is the InChIKey of ethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is JXWADWQEZLQCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O7S.C24H23N3O7/c1-3-36-26(31)25-21(16-34-2)24-20-14-18(6-9-22(20)28-23(24)15-27-25)37-17-4-7-19(8-5-17)38(32,33)29-30-10-12-35-13-11-30;1-13(2)33-24(28)23-17(12-31-3)22-16-10-15(6-7-18(16)26-19(22)11-25-23)34-20-8-5-14(27(29)30)9-21(20)32-4/h4-9,14-15,28-29H,3,10-13,16H2,1-2H3;5-11,13,26H,12H2,1-4H3.
What are the key properties of ethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 1006.06 g/mol, XLogP of 8.49, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 159055959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).