methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate

C22H22N2O4 — CID 139446558

IUPACmethyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2N[C@@H](C(=O)OC)Cc3c2n(C)c2ccccc32)cc1
InChIInChI=1S/C22H22N2O4/c1-24-18-7-5-4-6-15(18)16-12-17(22(26)28-3)23-19(20(16)24)13-8-10-14(11-9-13)21(25)27-2/h4-11,17,19,23H,12H2,1-3H3/t17-,19+/m1/s1
InChIKeyXYZXYHPLTMSSLQ-MJGOQNOKSA-N
MW378.43 g/mol
LogP2.74
Rot. Bonds3

About methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 139446558) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID139446558
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2N[C@@H](C(=O)OC)Cc3c2n(C)c2ccccc32)cc1
InChIInChI=1S/C22H22N2O4/c1-24-18-7-5-4-6-15(18)16-12-17(22(26)28-3)23-19(20(16)24)13-8-10-14(11-9-13)21(25)27-2/h4-11,17,19,23H,12H2,1-3H3/t17-,19+/m1/s1
InChIKeyXYZXYHPLTMSSLQ-MJGOQNOKSA-N
XLogP2.74
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-chloroacetyl) (1R,3R)-1-(1,3-benzodioxol-5-yl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 91112959
(1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 6996466
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
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 (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 155138512
methyl (1S,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 139246585
methyl 1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3569025
methyl 1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 2815837
methyl (1R,3R)-1-(3-chloro-5-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 69287985
methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
CID 10066210
methyl 1-[4-(benzenesulfonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 5180333

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 139446558) is methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)c1ccc([C@@H]2N[C@@H](C(=O)OC)Cc3c2n(C)c2ccccc32)cc1.
What is the InChIKey of methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XYZXYHPLTMSSLQ-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-24-18-7-5-4-6-15(18)16-12-17(22(26)28-3)23-19(20(16)24)13-8-10-14(11-9-13)21(25)27-2/h4-11,17,19,23H,12H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 139446558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).