2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate

C19H21N3O5 — CID 75526442

IUPAC2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)C(=O)NC3)c1C
InChIInChI=1S/C19H21N3O5/c1-10-15(19(25)27-7-6-26-3)11(2)21-16(10)18(24)22-13-5-4-12-9-20-17(23)14(12)8-13/h4-5,8,21H,6-7,9H2,1-3H3,(H,20,23)(H,22,24)
InChIKeyWNRQDEUALYNHJQ-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.93
Rot. Bonds6

About 2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate

2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 75526442) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID75526442
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)C(=O)NC3)c1C
InChIInChI=1S/C19H21N3O5/c1-10-15(19(25)27-7-6-26-3)11(2)21-16(10)18(24)22-13-5-4-12-9-20-17(23)14(12)8-13/h4-5,8,21H,6-7,9H2,1-3H3,(H,20,23)(H,22,24)
InChIKeyWNRQDEUALYNHJQ-UHFFFAOYSA-N
XLogP1.93
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46487863
2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46472335
2-methoxyethyl 2,4-dimethyl-5-[(4-phenoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 46488018
2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 46471936
methyl 5-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42464803
2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 48585206
2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55760816
2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55880783
2-methoxyethyl 2,4-dimethyl-5-[(6-phenylmethoxy-3-pyridinyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55879828
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55906428
methyl 5-[(3,4-dimethoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25392367

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate (CID 75526442) is 2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)C(=O)NC3)c1C.
What is the InChIKey of 2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is WNRQDEUALYNHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-10-15(19(25)27-7-6-26-3)11(2)21-16(10)18(24)22-13-5-4-12-9-20-17(23)14(12)8-13/h4-5,8,21H,6-7,9H2,1-3H3,(H,20,23)(H,22,24).
What are the key properties of 2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 75526442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).