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

C23H20N2O2 — CID 101248582

IUPACmethyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3ccccc3c2)N1
InChIInChI=1S/C23H20N2O2/c1-27-23(26)20-13-18-17-8-4-5-9-19(17)24-22(18)21(25-20)16-11-10-14-6-2-3-7-15(14)12-16/h2-12,20-21,24-25H,13H2,1H3/t20-,21+/m0/s1
InChIKeyRICWOOUOBOCYNQ-LEWJYISDSA-N
MW356.43 g/mol
LogP4.10
Rot. Bonds2

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

methyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 101248582) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is methyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID101248582
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Namemethyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3ccccc3c2)N1
InChIInChI=1S/C23H20N2O2/c1-27-23(26)20-13-18-17-8-4-5-9-19(17)24-22(18)21(25-20)16-11-10-14-6-2-3-7-15(14)12-16/h2-12,20-21,24-25H,13H2,1H3/t20-,21+/m0/s1
InChIKeyRICWOOUOBOCYNQ-LEWJYISDSA-N
XLogP4.10
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

methyl 1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3569025
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 (1S,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 139246585
methyl 1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 2815837
methyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 69345021
methyl 1-[4-(benzenesulfonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 5180333
methyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3312250
methyl (1R,3R)-1-(3-chloro-5-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 69287985
methyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 4262380
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 101248582) is methyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3ccccc3c2)N1.
What is the InChIKey of methyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is RICWOOUOBOCYNQ-LEWJYISDSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-27-23(26)20-13-18-17-8-4-5-9-19(17)24-22(18)21(25-20)16-11-10-14-6-2-3-7-15(14)12-16/h2-12,20-21,24-25H,13H2,1H3/t20-,21+/m0/s1.
What are the key properties of methyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 101248582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).