methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C21H22N2O4 — CID 32759505

IUPACmethyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1c(C)oc(C)c1C)CC3
InChIInChI=1S/C21H22N2O4/c1-11-12(2)27-13(3)19(11)20(24)23-8-7-18-16(10-23)15-9-14(21(25)26-4)5-6-17(15)22-18/h5-6,9,22H,7-8,10H2,1-4H3
InChIKeyKFAHLPMSIUBGTR-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.67
Rot. Bonds2

About methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 32759505) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID32759505
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1c(C)oc(C)c1C)CC3
InChIInChI=1S/C21H22N2O4/c1-11-12(2)27-13(3)19(11)20(24)23-8-7-18-16(10-23)15-9-14(21(25)26-4)5-6-17(15)22-18/h5-6,9,22H,7-8,10H2,1-4H3
InChIKeyKFAHLPMSIUBGTR-UHFFFAOYSA-N
XLogP3.67
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate with MolForge

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Related Compounds

methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
methyl 2-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757825
methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 38497321
methyl 2-(thiophene-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757347
methyl 2-(2,3-dihydro-1H-indene-5-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757669
methyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 86974503
methyl 2-(6-oxo-1H-pyridazine-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756299
methyl 2-(5-bromo-2-hydroxybenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757429
methyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32758204
methyl 2-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756343
methyl 2-[2-(4-methylcyclohexylidene)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 86953018
methyl 2-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 95312080

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 32759505) is methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1c(C)oc(C)c1C)CC3.
What is the InChIKey of methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is KFAHLPMSIUBGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-11-12(2)27-13(3)19(11)20(24)23-8-7-18-16(10-23)15-9-14(21(25)26-4)5-6-17(15)22-18/h5-6,9,22H,7-8,10H2,1-4H3.
What are the key properties of methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 32759505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).