methyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate

C22H20N2O3 — CID 173376818

IUPACmethyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1C(C)c1cn(C(C)=O)c2ccccc12
InChIInChI=1S/C22H20N2O3/c1-13(17-12-24(14(2)25)19-11-7-5-8-15(17)19)20-16-9-4-6-10-18(16)23-21(20)22(26)27-3/h4-13,23H,1-3H3
InChIKeyYQFBLLNTCKOMMD-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.72
Rot. Bonds3

About methyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate

methyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate (PubChem CID 173376818) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate
PubChem CID173376818
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Namemethyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1C(C)c1cn(C(C)=O)c2ccccc12
InChIInChI=1S/C22H20N2O3/c1-13(17-12-24(14(2)25)19-11-7-5-8-15(17)19)20-16-9-4-6-10-18(16)23-21(20)22(26)27-3/h4-13,23H,1-3H3
InChIKeyYQFBLLNTCKOMMD-UHFFFAOYSA-N
XLogP4.72
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate (CID 173376818) is methyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1C(C)c1cn(C(C)=O)c2ccccc12.
What is the InChIKey of methyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate?
The InChIKey is YQFBLLNTCKOMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-13(17-12-24(14(2)25)19-11-7-5-8-15(17)19)20-16-9-4-6-10-18(16)23-21(20)22(26)27-3/h4-13,23H,1-3H3.
What are the key properties of methyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate?
methyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 173376818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).