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

C15H18N2O2 — CID 12789174

IUPACmethyl (1S,3S)-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC[C@@H]1N[C@H](C(=O)OC)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C15H18N2O2/c1-3-11-14-10(8-13(16-11)15(18)19-2)9-6-4-5-7-12(9)17-14/h4-7,11,13,16-17H,3,8H2,1-2H3/t11-,13-/m0/s1
InChIKeyADIHMVQHJFGVMN-AAEUAGOBSA-N
MW258.32 g/mol
LogP2.31
Rot. Bonds2

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

methyl (1S,3S)-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 12789174) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl (1S,3S)-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID12789174
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namemethyl (1S,3S)-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC[C@@H]1N[C@H](C(=O)OC)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C15H18N2O2/c1-3-11-14-10(8-13(16-11)15(18)19-2)9-6-4-5-7-12(9)17-14/h4-7,11,13,16-17H,3,8H2,1-2H3/t11-,13-/m0/s1
InChIKeyADIHMVQHJFGVMN-AAEUAGOBSA-N
XLogP2.31
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3S)-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 12789174) is methyl (1S,3S)-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S)-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3S)-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is CC[C@@H]1N[C@H](C(=O)OC)Cc2c1[nH]c1ccccc21.
What is the InChIKey of methyl (1S,3S)-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is ADIHMVQHJFGVMN-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-11-14-10(8-13(16-11)15(18)19-2)9-6-4-5-7-12(9)17-14/h4-7,11,13,16-17H,3,8H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of methyl (1S,3S)-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3S)-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 12789174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).