methyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C16H20N2O3 — CID 141431731

IUPACmethyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCC1NC(C(=O)OC)Cc2c1[nH]c1cc(OC)ccc21
InChIInChI=1S/C16H20N2O3/c1-4-12-15-11(8-14(17-12)16(19)21-3)10-6-5-9(20-2)7-13(10)18-15/h5-7,12,14,17-18H,4,8H2,1-3H3
InChIKeyWFRFQRHLDKGOFS-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.31
Rot. Bonds3

About methyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 141431731) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID141431731
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCC1NC(C(=O)OC)Cc2c1[nH]c1cc(OC)ccc21
InChIInChI=1S/C16H20N2O3/c1-4-12-15-11(8-14(17-12)16(19)21-3)10-6-5-9(20-2)7-13(10)18-15/h5-7,12,14,17-18H,4,8H2,1-3H3
InChIKeyWFRFQRHLDKGOFS-UHFFFAOYSA-N
XLogP2.31
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 141431707
methyl 1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 12789154
methyl (1S,3R)-1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 54222807
methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 40535432
methyl (1R,3S)-1-pentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 101248580
methyl 1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3569025
methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 102026942
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl (1R,3S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 707583
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
methyl (1R,3S)-1-(2-methylprop-1-enyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 95988379
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 141431731) is methyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is CCC1NC(C(=O)OC)Cc2c1[nH]c1cc(OC)ccc21.
What is the InChIKey of methyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is WFRFQRHLDKGOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-12-15-11(8-14(17-12)16(19)21-3)10-6-5-9(20-2)7-13(10)18-15/h5-7,12,14,17-18H,4,8H2,1-3H3.
What are the key properties of methyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 141431731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).