ethyl 4-(methoxymethyl)-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 4-methyl-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;6-(1-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

C56H64N6O10 — CID 159736591

IUPACethyl 4-(methoxymethyl)-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 4-methyl-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;6-(1-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCOC(C)c1ccc2[nH]c3cnc(C(=O)OCC)c(C)c3c2c1.CCCOC(C)c1ccc2[nH]c3cnc(C(=O)OCC)c(COC)c3c2c1.COC(C)c1ccc2[nH]c3cnc(C(=O)O)cc3c2c1
InChIInChI=1S/C21H26N2O4.C20H24N2O3.C15H14N2O3/c1-5-9-27-13(3)14-7-8-17-15(10-14)19-16(12-25-4)20(21(24)26-6-2)22-11-18(19)23-17;1-5-9-25-13(4)14-7-8-16-15(10-14)18-12(3)19(20(23)24-6-2)21-11-17(18)22-16;1-8(20-2)9-3-4-12-10(5-9)11-6-13(15(18)19)16-7-14(11)17-12/h7-8,10-11,13,23H,5-6,9,12H2,1-4H3;7-8,10-11,13,22H,5-6,9H2,1-4H3;3-8,17H,1-2H3,(H,18,19)
InChIKeyNBXNKZPLMUTOMH-UHFFFAOYSA-N
MW981.16 g/mol
LogP12.34
Rot. Bonds17

About ethyl 4-(methoxymethyl)-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 4-methyl-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;6-(1-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

ethyl 4-(methoxymethyl)-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 4-methyl-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;6-(1-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 159736591) has the molecular formula C56H64N6O10 and a molecular weight of 981.16 g/mol. Its IUPAC name is ethyl 4-(methoxymethyl)-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 4-methyl-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;6-(1-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 4-(methoxymethyl)-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 4-methyl-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;6-(1-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID159736591
Molecular FormulaC56H64N6O10
Molecular Weight981.16 g/mol
Exact Mass980.47
IUPAC Nameethyl 4-(methoxymethyl)-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 4-methyl-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;6-(1-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCOC(C)c1ccc2[nH]c3cnc(C(=O)OCC)c(C)c3c2c1.CCCOC(C)c1ccc2[nH]c3cnc(C(=O)OCC)c(COC)c3c2c1.COC(C)c1ccc2[nH]c3cnc(C(=O)O)cc3c2c1
InChIInChI=1S/C21H26N2O4.C20H24N2O3.C15H14N2O3/c1-5-9-27-13(3)14-7-8-17-15(10-14)19-16(12-25-4)20(21(24)26-6-2)22-11-18(19)23-17;1-5-9-25-13(4)14-7-8-16-15(10-14)18-12(3)19(20(23)24-6-2)21-11-17(18)22-16;1-8(20-2)9-3-4-12-10(5-9)11-6-13(15(18)19)16-7-14(11)17-12/h7-8,10-11,13,23H,5-6,9,12H2,1-4H3;7-8,10-11,13,22H,5-6,9H2,1-4H3;3-8,17H,1-2H3,(H,18,19)
InChIKeyNBXNKZPLMUTOMH-UHFFFAOYSA-N
XLogP12.34
TPSA212.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.16
LogP ≤ 512.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze ethyl 4-(methoxymethyl)-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 4-methyl-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;6-(1-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nbbcc
CID 128618
4-Methoxymethyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13041786
sec-butyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 14151061
3-(Hydroxymethyl)-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one
CID 10354942
1-methyl-1,6-dihydro-3H-furo[3',4':5,6]pyrido[3,4-b]indol-3-one
CID 10014421
1,2-Bis(9H-beta-carboline-3-carboxylic acid tert-butyl ester)ethyne
CID 11512410
Benzyl 9H-beta-carboline-3-carboxylate
CID 12957539
US8785489, 4-{[({4-[2-(ethoxycarbonyl)-1H-indol-5-yl]pyridin-2-yl}carbonyl)amino]methyl}benzoic acid
CID 45376871
3-Hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one
CID 10037274
3-Pyridinylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957538
cyclopentyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 13837183
2,2,2-trifluoroethyl 6-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 52942908

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(methoxymethyl)-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 4-methyl-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;6-(1-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of ethyl 4-(methoxymethyl)-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 4-methyl-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;6-(1-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 159736591) is ethyl 4-(methoxymethyl)-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 4-methyl-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;6-(1-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for ethyl 4-(methoxymethyl)-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 4-methyl-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;6-(1-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for ethyl 4-(methoxymethyl)-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 4-methyl-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;6-(1-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is CCCOC(C)c1ccc2[nH]c3cnc(C(=O)OCC)c(C)c3c2c1.CCCOC(C)c1ccc2[nH]c3cnc(C(=O)OCC)c(COC)c3c2c1.COC(C)c1ccc2[nH]c3cnc(C(=O)O)cc3c2c1.
What is the InChIKey of ethyl 4-(methoxymethyl)-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 4-methyl-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;6-(1-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is NBXNKZPLMUTOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4.C20H24N2O3.C15H14N2O3/c1-5-9-27-13(3)14-7-8-17-15(10-14)19-16(12-25-4)20(21(24)26-6-2)22-11-18(19)23-17;1-5-9-25-13(4)14-7-8-16-15(10-14)18-12(3)19(20(23)24-6-2)21-11-17(18)22-16;1-8(20-2)9-3-4-12-10(5-9)11-6-13(15(18)19)16-7-14(11)17-12/h7-8,10-11,13,23H,5-6,9,12H2,1-4H3;7-8,10-11,13,22H,5-6,9H2,1-4H3;3-8,17H,1-2H3,(H,18,19).
What are the key properties of ethyl 4-(methoxymethyl)-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 4-methyl-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;6-(1-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
ethyl 4-(methoxymethyl)-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 4-methyl-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;6-(1-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 981.16 g/mol, XLogP of 12.34, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(methoxymethyl)-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 4-methyl-6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;6-(1-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 159736591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).