ethyl 6-(1-butoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C59H70N6O9 — CID 157406989

IUPACethyl 6-(1-butoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCCOC(C)c1ccc2[nH]c3cnc(C(=O)OCC)cc3c2c1.CCCOC(C)c1ccc2[nH]c3cnc(C(=O)OCC)cc3c2c1.CCOC(=O)c1ncc2[nH]c3ccc(C(C)OCC)cc3c2c1CC
InChIInChI=1S/2C20H24N2O3.C19H22N2O3/c1-5-14-18-15-10-13(12(4)24-6-2)8-9-16(15)22-17(18)11-21-19(14)20(23)25-7-3;1-4-6-9-25-13(3)14-7-8-17-15(10-14)16-11-18(20(23)24-5-2)21-12-19(16)22-17;1-4-8-24-12(3)13-6-7-16-14(9-13)15-10-17(19(22)23-5-2)20-11-18(15)21-16/h8-12,22H,5-7H2,1-4H3;7-8,10-13,22H,4-6,9H2,1-3H3;6-7,9-12,21H,4-5,8H2,1-3H3
InChIKeyBNVHQWWZWCMOGP-UHFFFAOYSA-N
MW1007.24 g/mol
LogP13.70
Rot. Bonds19

About ethyl 6-(1-butoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 6-(1-butoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 157406989) has the molecular formula C59H70N6O9 and a molecular weight of 1007.24 g/mol. Its IUPAC name is ethyl 6-(1-butoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1-butoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID157406989
Molecular FormulaC59H70N6O9
Molecular Weight1007.24 g/mol
Exact Mass1006.52
IUPAC Nameethyl 6-(1-butoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCCOC(C)c1ccc2[nH]c3cnc(C(=O)OCC)cc3c2c1.CCCOC(C)c1ccc2[nH]c3cnc(C(=O)OCC)cc3c2c1.CCOC(=O)c1ncc2[nH]c3ccc(C(C)OCC)cc3c2c1CC
InChIInChI=1S/2C20H24N2O3.C19H22N2O3/c1-5-14-18-15-10-13(12(4)24-6-2)8-9-16(15)22-17(18)11-21-19(14)20(23)25-7-3;1-4-6-9-25-13(3)14-7-8-17-15(10-14)16-11-18(20(23)24-5-2)21-12-19(16)22-17;1-4-8-24-12(3)13-6-7-16-14(9-13)15-10-17(19(22)23-5-2)20-11-18(15)21-16/h8-12,22H,5-7H2,1-4H3;7-8,10-13,22H,4-6,9H2,1-3H3;6-7,9-12,21H,4-5,8H2,1-3H3
InChIKeyBNVHQWWZWCMOGP-UHFFFAOYSA-N
XLogP13.70
TPSA192.63 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.24
LogP ≤ 513.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 6-(1-butoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate 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

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Propyl beta-carboline-3-carboxylate
CID 123662
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
Nbbcc
CID 128618
ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037317
Methyl 5-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]pyridine-2-carboxylate
CID 44143525
4-Methoxymethyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13041786
sec-butyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 14151061
6-Ethynl-9H-beta-carboline-3-carboxylic acid t-butyl ester
CID 49843563
6-Benzylamino-9H-beta-carboline-3-carboxylic acid methyl ester
CID 630326
1-methyl-1,6-dihydro-3H-furo[3',4':5,6]pyrido[3,4-b]indol-3-one
CID 10014421

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1-butoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 6-(1-butoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 157406989) is ethyl 6-(1-butoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-(1-butoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 6-(1-butoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is CCCCOC(C)c1ccc2[nH]c3cnc(C(=O)OCC)cc3c2c1.CCCOC(C)c1ccc2[nH]c3cnc(C(=O)OCC)cc3c2c1.CCOC(=O)c1ncc2[nH]c3ccc(C(C)OCC)cc3c2c1CC.
What is the InChIKey of ethyl 6-(1-butoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is BNVHQWWZWCMOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24N2O3.C19H22N2O3/c1-5-14-18-15-10-13(12(4)24-6-2)8-9-16(15)22-17(18)11-21-19(14)20(23)25-7-3;1-4-6-9-25-13(3)14-7-8-17-15(10-14)16-11-18(20(23)24-5-2)21-12-19(16)22-17;1-4-8-24-12(3)13-6-7-16-14(9-13)15-10-17(19(22)23-5-2)20-11-18(15)21-16/h8-12,22H,5-7H2,1-4H3;7-8,10-13,22H,4-6,9H2,1-3H3;6-7,9-12,21H,4-5,8H2,1-3H3.
What are the key properties of ethyl 6-(1-butoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 6-(1-butoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 1007.24 g/mol, XLogP of 13.70, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1-butoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-ethoxyethyl)-4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 6-(1-propoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 157406989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).