methyl (7S,10R)-10-(furan-2-yl)-11-methyl-6-oxo-7,8,9,10-tetrahydroazepino[1,2-a]indole-7-carboxylate

C20H19NO4 — CID 122400338

IUPACmethyl (7S,10R)-10-(furan-2-yl)-11-methyl-6-oxo-7,8,9,10-tetrahydroazepino[1,2-a]indole-7-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](c2ccco2)c2c(C)c3ccccc3n2C1=O
InChIInChI=1S/C20H19NO4/c1-12-13-6-3-4-7-16(13)21-18(12)14(17-8-5-11-25-17)9-10-15(19(21)22)20(23)24-2/h3-8,11,14-15H,9-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyQCYXCLQUEKVPPU-GJZGRUSLSA-N
MW337.38 g/mol
LogP3.90
Rot. Bonds2

About methyl (7S,10R)-10-(furan-2-yl)-11-methyl-6-oxo-7,8,9,10-tetrahydroazepino[1,2-a]indole-7-carboxylate

methyl (7S,10R)-10-(furan-2-yl)-11-methyl-6-oxo-7,8,9,10-tetrahydroazepino[1,2-a]indole-7-carboxylate (PubChem CID 122400338) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl (7S,10R)-10-(furan-2-yl)-11-methyl-6-oxo-7,8,9,10-tetrahydroazepino[1,2-a]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl (7S,10R)-10-(furan-2-yl)-11-methyl-6-oxo-7,8,9,10-tetrahydroazepino[1,2-a]indole-7-carboxylate
PubChem CID122400338
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namemethyl (7S,10R)-10-(furan-2-yl)-11-methyl-6-oxo-7,8,9,10-tetrahydroazepino[1,2-a]indole-7-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](c2ccco2)c2c(C)c3ccccc3n2C1=O
InChIInChI=1S/C20H19NO4/c1-12-13-6-3-4-7-16(13)21-18(12)14(17-8-5-11-25-17)9-10-15(19(21)22)20(23)24-2/h3-8,11,14-15H,9-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyQCYXCLQUEKVPPU-GJZGRUSLSA-N
XLogP3.90
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (7S,10R)-10-(furan-2-yl)-11-methyl-6-oxo-7,8,9,10-tetrahydroazepino[1,2-a]indole-7-carboxylate?
The IUPAC name of methyl (7S,10R)-10-(furan-2-yl)-11-methyl-6-oxo-7,8,9,10-tetrahydroazepino[1,2-a]indole-7-carboxylate (CID 122400338) is methyl (7S,10R)-10-(furan-2-yl)-11-methyl-6-oxo-7,8,9,10-tetrahydroazepino[1,2-a]indole-7-carboxylate.
What is the SMILES notation for methyl (7S,10R)-10-(furan-2-yl)-11-methyl-6-oxo-7,8,9,10-tetrahydroazepino[1,2-a]indole-7-carboxylate?
The canonical SMILES for methyl (7S,10R)-10-(furan-2-yl)-11-methyl-6-oxo-7,8,9,10-tetrahydroazepino[1,2-a]indole-7-carboxylate is COC(=O)[C@H]1CC[C@@H](c2ccco2)c2c(C)c3ccccc3n2C1=O.
What is the InChIKey of methyl (7S,10R)-10-(furan-2-yl)-11-methyl-6-oxo-7,8,9,10-tetrahydroazepino[1,2-a]indole-7-carboxylate?
The InChIKey is QCYXCLQUEKVPPU-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H19NO4/c1-12-13-6-3-4-7-16(13)21-18(12)14(17-8-5-11-25-17)9-10-15(19(21)22)20(23)24-2/h3-8,11,14-15H,9-10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of methyl (7S,10R)-10-(furan-2-yl)-11-methyl-6-oxo-7,8,9,10-tetrahydroazepino[1,2-a]indole-7-carboxylate?
methyl (7S,10R)-10-(furan-2-yl)-11-methyl-6-oxo-7,8,9,10-tetrahydroazepino[1,2-a]indole-7-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S,10R)-10-(furan-2-yl)-11-methyl-6-oxo-7,8,9,10-tetrahydroazepino[1,2-a]indole-7-carboxylate is sourced from PubChem (CID 122400338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).