methyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]indole-3-carboxylate

C20H24N4O3 — CID 29219230

IUPACmethyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)NCCCn2nc(C)cc2C)c2ccccc12
InChIInChI=1S/C20H24N4O3/c1-14-11-15(2)24(22-14)10-6-9-21-19(25)13-23-12-17(20(26)27-3)16-7-4-5-8-18(16)23/h4-5,7-8,11-12H,6,9-10,13H2,1-3H3,(H,21,25)
InChIKeyXFNUUJFPNJNTAH-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.45
Rot. Bonds7

About methyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]indole-3-carboxylate

methyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]indole-3-carboxylate (PubChem CID 29219230) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is methyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]indole-3-carboxylate
PubChem CID29219230
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Namemethyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)NCCCn2nc(C)cc2C)c2ccccc12
InChIInChI=1S/C20H24N4O3/c1-14-11-15(2)24(22-14)10-6-9-21-19(25)13-23-12-17(20(26)27-3)16-7-4-5-8-18(16)23/h4-5,7-8,11-12H,6,9-10,13H2,1-3H3,(H,21,25)
InChIKeyXFNUUJFPNJNTAH-UHFFFAOYSA-N
XLogP2.45
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]indole-3-carboxylate (CID 29219230) is methyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]indole-3-carboxylate is COC(=O)c1cn(CC(=O)NCCCn2nc(C)cc2C)c2ccccc12.
What is the InChIKey of methyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]indole-3-carboxylate?
The InChIKey is XFNUUJFPNJNTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-14-11-15(2)24(22-14)10-6-9-21-19(25)13-23-12-17(20(26)27-3)16-7-4-5-8-18(16)23/h4-5,7-8,11-12H,6,9-10,13H2,1-3H3,(H,21,25).
What are the key properties of methyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]indole-3-carboxylate?
methyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]indole-3-carboxylate has a molecular weight of 368.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]indole-3-carboxylate is sourced from PubChem (CID 29219230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).