methyl 1-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]indole-3-carboxylate

C18H18N2O4 — CID 646855

IUPACmethyl 1-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C(C)C(=O)NCc2ccco2)c2ccccc12
InChIInChI=1S/C18H18N2O4/c1-12(17(21)19-10-13-6-5-9-24-13)20-11-15(18(22)23-2)14-7-3-4-8-16(14)20/h3-9,11-12H,10H2,1-2H3,(H,19,21)
InChIKeyTZIZXZPXNNRLAF-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.90
Rot. Bonds5

About methyl 1-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]indole-3-carboxylate

methyl 1-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]indole-3-carboxylate (PubChem CID 646855) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 1-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]indole-3-carboxylate
PubChem CID646855
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl 1-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C(C)C(=O)NCc2ccco2)c2ccccc12
InChIInChI=1S/C18H18N2O4/c1-12(17(21)19-10-13-6-5-9-24-13)20-11-15(18(22)23-2)14-7-3-4-8-16(14)20/h3-9,11-12H,10H2,1-2H3,(H,19,21)
InChIKeyTZIZXZPXNNRLAF-UHFFFAOYSA-N
XLogP2.90
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]indole-3-carboxylate?
The IUPAC name of methyl 1-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]indole-3-carboxylate (CID 646855) is methyl 1-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]indole-3-carboxylate is COC(=O)c1cn(C(C)C(=O)NCc2ccco2)c2ccccc12.
What is the InChIKey of methyl 1-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]indole-3-carboxylate?
The InChIKey is TZIZXZPXNNRLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12(17(21)19-10-13-6-5-9-24-13)20-11-15(18(22)23-2)14-7-3-4-8-16(14)20/h3-9,11-12H,10H2,1-2H3,(H,19,21).
What are the key properties of methyl 1-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]indole-3-carboxylate?
methyl 1-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]indole-3-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]indole-3-carboxylate is sourced from PubChem (CID 646855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).