methyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C21H18F4N2O4 — CID 69345021

IUPACmethyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC(F)F)cc(OC(F)F)c2)N1
InChIInChI=1S/C21H18F4N2O4/c1-29-19(28)16-9-14-13-4-2-3-5-15(13)26-18(14)17(27-16)10-6-11(30-20(22)23)8-12(7-10)31-21(24)25/h2-8,16-17,20-21,26-27H,9H2,1H3/t16-,17-/m1/s1
InChIKeyOXSGNZYYYIHRRQ-IAGOWNOFSA-N
MW438.38 g/mol
LogP4.15
Rot. Bonds6

About methyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 69345021) has the molecular formula C21H18F4N2O4 and a molecular weight of 438.38 g/mol. Its IUPAC name is methyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID69345021
Molecular FormulaC21H18F4N2O4
Molecular Weight438.38 g/mol
Exact Mass438.12
IUPAC Namemethyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC(F)F)cc(OC(F)F)c2)N1
InChIInChI=1S/C21H18F4N2O4/c1-29-19(28)16-9-14-13-4-2-3-5-15(13)26-18(14)17(27-16)10-6-11(30-20(22)23)8-12(7-10)31-21(24)25/h2-8,16-17,20-21,26-27H,9H2,1H3/t16-,17-/m1/s1
InChIKeyOXSGNZYYYIHRRQ-IAGOWNOFSA-N
XLogP4.15
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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 (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 101248582
methyl 1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3569025
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 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 (1S,3R)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 11645511
methyl (1S,3S)-1-(2,3,4-trifluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 145074674
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
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 (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 69345021) is methyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC(F)F)cc(OC(F)F)c2)N1.
What is the InChIKey of methyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is OXSGNZYYYIHRRQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H18F4N2O4/c1-29-19(28)16-9-14-13-4-2-3-5-15(13)26-18(14)17(27-16)10-6-11(30-20(22)23)8-12(7-10)31-21(24)25/h2-8,16-17,20-21,26-27H,9H2,1H3/t16-,17-/m1/s1.
What are the key properties of methyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 438.38 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R)-1-[3,5-bis(difluoromethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 69345021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).