2-O-(3,3-dimethylbutyl) 9-O-(2,2,2-trichloroethyl) 3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate

C21H25Cl3N2O4 — CID 139974050

IUPAC2-O-(3,3-dimethylbutyl) 9-O-(2,2,2-trichloroethyl) 3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
SMILESCC(C)(C)CCOC(=O)N1CCc2c(n(C(=O)OCC(Cl)(Cl)Cl)c3ccccc23)C1
InChIInChI=1S/C21H25Cl3N2O4/c1-20(2,3)9-11-29-18(27)25-10-8-15-14-6-4-5-7-16(14)26(17(15)12-25)19(28)30-13-21(22,23)24/h4-7H,8-13H2,1-3H3
InChIKeyZTXSZIOGQNOTDZ-UHFFFAOYSA-N
MW475.80 g/mol
LogP5.93
Rot. Bonds3

About 2-O-(3,3-dimethylbutyl) 9-O-(2,2,2-trichloroethyl) 3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate

2-O-(3,3-dimethylbutyl) 9-O-(2,2,2-trichloroethyl) 3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate (PubChem CID 139974050) has the molecular formula C21H25Cl3N2O4 and a molecular weight of 475.80 g/mol. Its IUPAC name is 2-O-(3,3-dimethylbutyl) 9-O-(2,2,2-trichloroethyl) 3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate.

Molecular Properties

Compound Name2-O-(3,3-dimethylbutyl) 9-O-(2,2,2-trichloroethyl) 3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
PubChem CID139974050
Molecular FormulaC21H25Cl3N2O4
Molecular Weight475.80 g/mol
Exact Mass474.09
IUPAC Name2-O-(3,3-dimethylbutyl) 9-O-(2,2,2-trichloroethyl) 3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
SMILESCC(C)(C)CCOC(=O)N1CCc2c(n(C(=O)OCC(Cl)(Cl)Cl)c3ccccc23)C1
InChIInChI=1S/C21H25Cl3N2O4/c1-20(2,3)9-11-29-18(27)25-10-8-15-14-6-4-5-7-16(14)26(17(15)12-25)19(28)30-13-21(22,23)24/h4-7H,8-13H2,1-3H3
InChIKeyZTXSZIOGQNOTDZ-UHFFFAOYSA-N
XLogP5.93
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.80
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 10958059
ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 25019455
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
(4-hydroxyphenyl)-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)methanone
CID 6539922
9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
CID 90878202
1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42883294
N-hydroxy-4-[[2-(4-propylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzamide
CID 162517986
2,2,2-trichloroethyl 4-phenylpiperazine-1-carboxylate
CID 101452211
tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 156776138
ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate
CID 91052802
2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid
CID 90742631
methyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate
CID 175192439

Frequently Asked Questions

What is the IUPAC name of 2-O-(3,3-dimethylbutyl) 9-O-(2,2,2-trichloroethyl) 3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate?
The IUPAC name of 2-O-(3,3-dimethylbutyl) 9-O-(2,2,2-trichloroethyl) 3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate (CID 139974050) is 2-O-(3,3-dimethylbutyl) 9-O-(2,2,2-trichloroethyl) 3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate.
What is the SMILES notation for 2-O-(3,3-dimethylbutyl) 9-O-(2,2,2-trichloroethyl) 3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate?
The canonical SMILES for 2-O-(3,3-dimethylbutyl) 9-O-(2,2,2-trichloroethyl) 3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate is CC(C)(C)CCOC(=O)N1CCc2c(n(C(=O)OCC(Cl)(Cl)Cl)c3ccccc23)C1.
What is the InChIKey of 2-O-(3,3-dimethylbutyl) 9-O-(2,2,2-trichloroethyl) 3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate?
The InChIKey is ZTXSZIOGQNOTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl3N2O4/c1-20(2,3)9-11-29-18(27)25-10-8-15-14-6-4-5-7-16(14)26(17(15)12-25)19(28)30-13-21(22,23)24/h4-7H,8-13H2,1-3H3.
What are the key properties of 2-O-(3,3-dimethylbutyl) 9-O-(2,2,2-trichloroethyl) 3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate?
2-O-(3,3-dimethylbutyl) 9-O-(2,2,2-trichloroethyl) 3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate has a molecular weight of 475.80 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3,3-dimethylbutyl) 9-O-(2,2,2-trichloroethyl) 3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate is sourced from PubChem (CID 139974050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).