methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

C22H18N2O4 — CID 133064076

IUPACmethyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OC(C)(C)O3)n1
InChIInChI=1S/C22H18N2O4/c1-22(2)27-17-9-8-12(10-18(17)28-22)19-20-14(11-16(24-19)21(25)26-3)13-6-4-5-7-15(13)23-20/h4-11,23H,1-3H3
InChIKeyCAATVALIOGSTOS-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.68
Rot. Bonds2

About methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 133064076) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID133064076
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Namemethyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OC(C)(C)O3)n1
InChIInChI=1S/C22H18N2O4/c1-22(2)27-17-9-8-12(10-18(17)28-22)19-20-14(11-16(24-19)21(25)26-3)13-6-4-5-7-15(13)23-20/h4-11,23H,1-3H3
InChIKeyCAATVALIOGSTOS-UHFFFAOYSA-N
XLogP4.68
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 141454158
methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50936859
methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10590918
methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 169185947
ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50923214
methyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 102528427
1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 141298361
methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 102528423
1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
CID 102040877
methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 146382280
1-phenyl-N-propan-2-yl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172843390
1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 71528865

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 133064076) is methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OC(C)(C)O3)n1.
What is the InChIKey of methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is CAATVALIOGSTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-22(2)27-17-9-8-12(10-18(17)28-22)19-20-14(11-16(24-19)21(25)26-3)13-6-4-5-7-15(13)23-20/h4-11,23H,1-3H3.
What are the key properties of methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 133064076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).