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

C21H18N2O3 — CID 23204523

IUPACmethyl 1-(2,3,4,5-tetrahydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C2C=CC3=C(CCO3)C2)n1
InChIInChI=1S/C21H18N2O3/c1-25-21(24)17-11-15-14-4-2-3-5-16(14)22-20(15)19(23-17)13-6-7-18-12(10-13)8-9-26-18/h2-7,11,13,22H,8-10H2,1H3
InChIKeyXAEYWUJICISZQA-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.22
Rot. Bonds2

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

methyl 1-(2,3,4,5-tetrahydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 23204523) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 1-(2,3,4,5-tetrahydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3,4,5-tetrahydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID23204523
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Namemethyl 1-(2,3,4,5-tetrahydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C2C=CC3=C(CCO3)C2)n1
InChIInChI=1S/C21H18N2O3/c1-25-21(24)17-11-15-14-4-2-3-5-16(14)22-20(15)19(23-17)13-6-7-18-12(10-13)8-9-26-18/h2-7,11,13,22H,8-10H2,1H3
InChIKeyXAEYWUJICISZQA-UHFFFAOYSA-N
XLogP4.22
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 23204520
1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
CID 102040877
methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10590918
ethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 23204503
methyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 127034838
methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 11231491
3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid
CID 102442322
methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 146382280
1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 67592172
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-(2,2-dimethyl-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 133064076

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,3,4,5-tetrahydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(2,3,4,5-tetrahydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 23204523) is methyl 1-(2,3,4,5-tetrahydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(2,3,4,5-tetrahydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(2,3,4,5-tetrahydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(C2C=CC3=C(CCO3)C2)n1.
What is the InChIKey of methyl 1-(2,3,4,5-tetrahydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XAEYWUJICISZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-25-21(24)17-11-15-14-4-2-3-5-16(14)22-20(15)19(23-17)13-6-7-18-12(10-13)8-9-26-18/h2-7,11,13,22H,8-10H2,1H3.
What are the key properties of methyl 1-(2,3,4,5-tetrahydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(2,3,4,5-tetrahydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3,4,5-tetrahydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 23204523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).