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

C15H14N2O3 — CID 11471210

IUPACmethyl 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c([C@H](C)O)n1
InChIInChI=1S/C15H14N2O3/c1-8(18)13-14-10(7-12(17-13)15(19)20-2)9-5-3-4-6-11(9)16-14/h3-8,16,18H,1-2H3/t8-/m0/s1
InChIKeyNEDDJLBVOBPXID-QMMMGPOBSA-N
MW270.29 g/mol
LogP2.56
Rot. Bonds2

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

methyl 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 11471210) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is methyl 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID11471210
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Namemethyl 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c([C@H](C)O)n1
InChIInChI=1S/C15H14N2O3/c1-8(18)13-14-10(7-12(17-13)15(19)20-2)9-5-3-4-6-11(9)16-14/h3-8,16,18H,1-2H3/t8-/m0/s1
InChIKeyNEDDJLBVOBPXID-QMMMGPOBSA-N
XLogP2.56
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 11471210) is methyl 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c([C@H](C)O)n1.
What is the InChIKey of methyl 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is NEDDJLBVOBPXID-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-8(18)13-14-10(7-12(17-13)15(19)20-2)9-5-3-4-6-11(9)16-14/h3-8,16,18H,1-2H3/t8-/m0/s1.
What are the key properties of methyl 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 270.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 11471210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).