methyl (3S)-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C20H18N4O4 — CID 50961243

IUPACmethyl (3S)-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1Cc1nc(-c2ccco2)no1
InChIInChI=1S/C20H18N4O4/c1-26-20(25)16-9-13-12-5-2-3-6-14(12)21-15(13)10-24(16)11-18-22-19(23-28-18)17-7-4-8-27-17/h2-8,16,21H,9-11H2,1H3/t16-/m0/s1
InChIKeyCVLIJIKQLDCZJM-INIZCTEOSA-N
MW378.39 g/mol
LogP2.91
Rot. Bonds4

About methyl (3S)-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (3S)-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 50961243) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl (3S)-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID50961243
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Namemethyl (3S)-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1Cc1nc(-c2ccco2)no1
InChIInChI=1S/C20H18N4O4/c1-26-20(25)16-9-13-12-5-2-3-6-14(12)21-15(13)10-24(16)11-18-22-19(23-28-18)17-7-4-8-27-17/h2-8,16,21H,9-11H2,1H3/t16-/m0/s1
InChIKeyCVLIJIKQLDCZJM-INIZCTEOSA-N
XLogP2.91
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-2-carboxylate
CID 37258274
methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57400841
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57392056
methyl (3S)-2-(2-morpholin-4-ium-4-ylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7088329
methyl 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55554532
methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 134144323
methyl (1S,3S)-2-methyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 101158505
methyl (3S)-2-[2-[(2R)-2-methylpiperidin-1-yl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7001060
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (3S)-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 50961243) is methyl (3S)-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1Cc1nc(-c2ccco2)no1.
What is the InChIKey of methyl (3S)-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is CVLIJIKQLDCZJM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-26-20(25)16-9-13-12-5-2-3-6-14(12)21-15(13)10-24(16)11-18-22-19(23-28-18)17-7-4-8-27-17/h2-8,16,21H,9-11H2,1H3/t16-/m0/s1.
What are the key properties of methyl (3S)-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (3S)-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 378.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 50961243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).