[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate

C21H22N2O3 — CID 40518349

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cn(C)c3ccccc23)c(C)n1C1CC1
InChIInChI=1S/C21H22N2O3/c1-13-10-17(14(2)23(13)15-8-9-15)20(24)12-26-21(25)18-11-22(3)19-7-5-4-6-16(18)19/h4-7,10-11,15H,8-9,12H2,1-3H3
InChIKeyYVVCEZRKLYMIIA-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.97
Rot. Bonds5

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate (PubChem CID 40518349) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate
PubChem CID40518349
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cn(C)c3ccccc23)c(C)n1C1CC1
InChIInChI=1S/C21H22N2O3/c1-13-10-17(14(2)23(13)15-8-9-15)20(24)12-26-21(25)18-11-22(3)19-7-5-4-6-16(18)19/h4-7,10-11,15H,8-9,12H2,1-3H3
InChIKeyYVVCEZRKLYMIIA-UHFFFAOYSA-N
XLogP3.97
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
[2-(2-methoxyphenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672578
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7648693
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7541662
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2536258
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-phenoxybenzoate
CID 7859771
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765561
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549208
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 42979588
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847157
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388018

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate (CID 40518349) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate is Cc1cc(C(=O)COC(=O)c2cn(C)c3ccccc23)c(C)n1C1CC1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate?
The InChIKey is YVVCEZRKLYMIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13-10-17(14(2)23(13)15-8-9-15)20(24)12-26-21(25)18-11-22(3)19-7-5-4-6-16(18)19/h4-7,10-11,15H,8-9,12H2,1-3H3.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate is sourced from PubChem (CID 40518349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).