methyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate

C20H22N2O4 — CID 119042143

IUPACmethyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)CCc2c[nH]c3ccc(C)cc23)oc1C
InChIInChI=1S/C20H22N2O4/c1-12-4-6-18-17(8-12)14(10-21-18)5-7-19(23)22-11-15-9-16(13(2)26-15)20(24)25-3/h4,6,8-10,21H,5,7,11H2,1-3H3,(H,22,23)
InChIKeyKJWVUNYJGDDJRZ-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.41
Rot. Bonds6

About methyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate

methyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate (PubChem CID 119042143) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate
PubChem CID119042143
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)CCc2c[nH]c3ccc(C)cc23)oc1C
InChIInChI=1S/C20H22N2O4/c1-12-4-6-18-17(8-12)14(10-21-18)5-7-19(23)22-11-15-9-16(13(2)26-15)20(24)25-3/h4,6,8-10,21H,5,7,11H2,1-3H3,(H,22,23)
InChIKeyKJWVUNYJGDDJRZ-UHFFFAOYSA-N
XLogP3.41
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
CID 17271899
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
3-(5-methyl-1H-indol-3-yl)-N-(4-methylsulfanylbutyl)propanamide
CID 71925432
3-(1H-indol-3-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 62524941
2-chloro-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
CID 17339304
methyl 5-[[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 55618908
N-(4-hydroxycyclohexyl)-3-(5-methyl-1H-indol-3-yl)propanamide
CID 111536296
N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methyl-1H-indol-3-yl)propanamide
CID 111596973
3-(1H-indol-3-yl)-N-[(2-methylphenyl)methyl]propanamide
CID 17473957
2-[[2-(5-methyl-1H-indol-3-yl)acetyl]amino]acetic acid
CID 110835976
N-[2-(5-methyl-1H-indol-3-yl)ethyl]-3-phenylsulfanylpropanamide
CID 17272014
5-[[[2-(2-methoxy-5-methylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226452

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate (CID 119042143) is methyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate is COC(=O)c1cc(CNC(=O)CCc2c[nH]c3ccc(C)cc23)oc1C.
What is the InChIKey of methyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate?
The InChIKey is KJWVUNYJGDDJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12-4-6-18-17(8-12)14(10-21-18)5-7-19(23)22-11-15-9-16(13(2)26-15)20(24)25-3/h4,6,8-10,21H,5,7,11H2,1-3H3,(H,22,23).
What are the key properties of methyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate?
methyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate is sourced from PubChem (CID 119042143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).