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

C22H22N2O2 — CID 14284067

IUPACmethyl (3S,4R)-4-methyl-1-[(E)-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1NC(/C=C/c2ccccc2)c2[nH]c3ccccc3c2[C@H]1C
InChIInChI=1S/C22H22N2O2/c1-14-19-16-10-6-7-11-17(16)23-21(19)18(24-20(14)22(25)26-2)13-12-15-8-4-3-5-9-15/h3-14,18,20,23-24H,1-2H3/b13-12+/t14-,18?,20+/m1/s1
InChIKeyMVZVVCKKJSVURV-SKQUNYLOSA-N
MW346.43 g/mol
LogP4.17
Rot. Bonds3

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

methyl (3S,4R)-4-methyl-1-[(E)-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 14284067) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl (3S,4R)-4-methyl-1-[(E)-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-methyl-1-[(E)-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID14284067
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Namemethyl (3S,4R)-4-methyl-1-[(E)-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1NC(/C=C/c2ccccc2)c2[nH]c3ccccc3c2[C@H]1C
InChIInChI=1S/C22H22N2O2/c1-14-19-16-10-6-7-11-17(16)23-21(19)18(24-20(14)22(25)26-2)13-12-15-8-4-3-5-9-15/h3-14,18,20,23-24H,1-2H3/b13-12+/t14-,18?,20+/m1/s1
InChIKeyMVZVVCKKJSVURV-SKQUNYLOSA-N
XLogP4.17
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.17
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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Related Compounds

methyl 2,2-dimethyl-3-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate
CID 18624831
dimethyl 5,6,7,12-tetrahydroindolo[3,2-c]carbazole-6,7-dicarboxylate
CID 100955123
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl 1-(2-methylphenyl)-5-[(E)-2-phenylethenyl]-2-sulfanylideneimidazolidine-4-carboxylate
CID 155813065
methyl (1R,3S)-1-(2-methylprop-1-enyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 95988379
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6937468
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
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-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate
CID 137176430
methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 102026942
methyl 1-(2-chloro-6-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3445222

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-methyl-1-[(E)-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-methyl-1-[(E)-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 14284067) is methyl (3S,4R)-4-methyl-1-[(E)-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-methyl-1-[(E)-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-methyl-1-[(E)-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@H]1NC(/C=C/c2ccccc2)c2[nH]c3ccccc3c2[C@H]1C.
What is the InChIKey of methyl (3S,4R)-4-methyl-1-[(E)-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is MVZVVCKKJSVURV-SKQUNYLOSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-14-19-16-10-6-7-11-17(16)23-21(19)18(24-20(14)22(25)26-2)13-12-15-8-4-3-5-9-15/h3-14,18,20,23-24H,1-2H3/b13-12+/t14-,18?,20+/m1/s1.
What are the key properties of methyl (3S,4R)-4-methyl-1-[(E)-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl (3S,4R)-4-methyl-1-[(E)-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-methyl-1-[(E)-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 14284067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).