diethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate

C22H30N2O5 — CID 101391450

IUPACdiethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate
SMILESCCCC[C@H]1NC(C(=O)OCC)(C(=O)OCC)Cc2c1[nH]c1ccc(OC)cc21
InChIInChI=1S/C22H30N2O5/c1-5-8-9-18-19-16(15-12-14(27-4)10-11-17(15)23-19)13-22(24-18,20(25)28-6-2)21(26)29-7-3/h10-12,18,23-24H,5-9,13H2,1-4H3/t18-/m1/s1
InChIKeyWHDNJHUZOXSNBD-GOSISDBHSA-N
MW402.49 g/mol
LogP3.42
Rot. Bonds8

About diethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate

diethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate (PubChem CID 101391450) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is diethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate
PubChem CID101391450
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Namediethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate
SMILESCCCC[C@H]1NC(C(=O)OCC)(C(=O)OCC)Cc2c1[nH]c1ccc(OC)cc21
InChIInChI=1S/C22H30N2O5/c1-5-8-9-18-19-16(15-12-14(27-4)10-11-17(15)23-19)13-22(24-18,20(25)28-6-2)21(26)29-7-3/h10-12,18,23-24H,5-9,13H2,1-4H3/t18-/m1/s1
InChIKeyWHDNJHUZOXSNBD-GOSISDBHSA-N
XLogP3.42
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate with MolForge

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Related Compounds

diethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate
CID 101391443
ethyl 6-methoxy-3-phenyl-1,2,4,9-tetrahydrocarbazole-3-carboxylate
CID 70535381
ethyl 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 118868692
ethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 91271831
ethyl (15S)-7-methoxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351527
2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 7038452
6-methoxy-3-methyl-1-phenyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 141182629
ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 42108608
diethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate
CID 135033110
2-[(3R)-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 170699545
methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351502
1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one
CID 3814982

Frequently Asked Questions

What is the IUPAC name of diethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate?
The IUPAC name of diethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate (CID 101391450) is diethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate?
The canonical SMILES for diethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate is CCCC[C@H]1NC(C(=O)OCC)(C(=O)OCC)Cc2c1[nH]c1ccc(OC)cc21.
What is the InChIKey of diethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate?
The InChIKey is WHDNJHUZOXSNBD-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-5-8-9-18-19-16(15-12-14(27-4)10-11-17(15)23-19)13-22(24-18,20(25)28-6-2)21(26)29-7-3/h10-12,18,23-24H,5-9,13H2,1-4H3/t18-/m1/s1.
What are the key properties of diethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate?
diethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate has a molecular weight of 402.49 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate is sourced from PubChem (CID 101391450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).