methyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C26H24N2O6 — CID 4210347

IUPACmethyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C26H24N2O6/c1-14-15(2)25(30)34-23-10-16(8-9-17(14)23)33-13-24(29)28-12-21-19(11-22(28)26(31)32-3)18-6-4-5-7-20(18)27-21/h4-10,22,27H,11-13H2,1-3H3
InChIKeyAEQGZBFGJFKTQE-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.40
Rot. Bonds4

About methyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 4210347) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID4210347
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Namemethyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C26H24N2O6/c1-14-15(2)25(30)34-23-10-16(8-9-17(14)23)33-13-24(29)28-12-21-19(11-22(28)26(31)32-3)18-6-4-5-7-20(18)27-21/h4-10,22,27H,11-13H2,1-3H3
InChIKeyAEQGZBFGJFKTQE-UHFFFAOYSA-N
XLogP3.40
TPSA101.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3771711
methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3738466
methyl 2-[2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3592875
methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 5221598
methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 4519156
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
methyl (3S)-2-(2-morpholin-4-ium-4-ylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7088329
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
methyl (3S)-2-[2-[(2R)-2-methylpiperidin-1-yl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7001060
2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide
CID 4227978
methyl 2-[2-[[5-(1-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 4834386
methyl 2-(9-oxonon-1-en-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 143322186

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 4210347) is methyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2c(C)c(C)c(=O)oc2c1.
What is the InChIKey of methyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is AEQGZBFGJFKTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-14-15(2)25(30)34-23-10-16(8-9-17(14)23)33-13-24(29)28-12-21-19(11-22(28)26(31)32-3)18-6-4-5-7-20(18)27-21/h4-10,22,27H,11-13H2,1-3H3.
What are the key properties of methyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 4210347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).