methyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C22H24N2O4 — CID 66938402

IUPACmethyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOCCOc1ccc2[nH]c3c(c2c1)CC(C(=O)OC)NC3c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-26-10-11-28-15-8-9-18-16(12-15)17-13-19(22(25)27-2)24-20(21(17)23-18)14-6-4-3-5-7-14/h3-9,12,19-20,23-24H,10-11,13H2,1-2H3
InChIKeyVAFNLKWJVNOXIO-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.97
Rot. Bonds6

About methyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 66938402) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID66938402
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOCCOc1ccc2[nH]c3c(c2c1)CC(C(=O)OC)NC3c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-26-10-11-28-15-8-9-18-16(12-15)17-13-19(22(25)27-2)24-20(21(17)23-18)14-6-4-3-5-7-14/h3-9,12,19-20,23-24H,10-11,13H2,1-2H3
InChIKeyVAFNLKWJVNOXIO-UHFFFAOYSA-N
XLogP2.97
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 66938266
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
methyl (1S,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 139246585
methyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 4262380
methyl 1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3569025
methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 156761646
methyl (1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 139446554
methyl (1S,3R)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 854529
methyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 101248582
methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 168895284
methyl 1-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 17123873
methyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 69345021

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 66938402) is methyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COCCOc1ccc2[nH]c3c(c2c1)CC(C(=O)OC)NC3c1ccccc1.
What is the InChIKey of methyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is VAFNLKWJVNOXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-26-10-11-28-15-8-9-18-16(12-15)17-13-19(22(25)27-2)24-20(21(17)23-18)14-6-4-3-5-7-14/h3-9,12,19-20,23-24H,10-11,13H2,1-2H3.
What are the key properties of methyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 66938402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).