methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate

C15H14N2O4 — CID 11231491

IUPACmethyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c([C@H](O)CO)n1
InChIInChI=1S/C15H14N2O4/c1-21-15(20)11-6-9-8-4-2-3-5-10(8)16-13(9)14(17-11)12(19)7-18/h2-6,12,16,18-19H,7H2,1H3/t12-/m1/s1
InChIKeyWKUVQUIYZHZZFT-GFCCVEGCSA-N
MW286.29 g/mol
LogP1.53
Rot. Bonds3

About methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 11231491) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID11231491
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Namemethyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c([C@H](O)CO)n1
InChIInChI=1S/C15H14N2O4/c1-21-15(20)11-6-9-8-4-2-3-5-10(8)16-13(9)14(17-11)12(19)7-18/h2-6,12,16,18-19H,7H2,1H3/t12-/m1/s1
InChIKeyWKUVQUIYZHZZFT-GFCCVEGCSA-N
XLogP1.53
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
CID 102040877
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
methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10590918
methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 141454158
methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 102528423
methyl (E)-3-[[1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate
CID 102314695
methyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate
CID 102314694
methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50936859
methyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 102528427
methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 169185947
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-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 11231491) is methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c([C@H](O)CO)n1.
What is the InChIKey of methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is WKUVQUIYZHZZFT-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-21-15(20)11-6-9-8-4-2-3-5-10(8)16-13(9)14(17-11)12(19)7-18/h2-6,12,16,18-19H,7H2,1H3/t12-/m1/s1.
What are the key properties of methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 286.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 11231491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).