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

C25H27N3O4 — CID 55880783

IUPAC2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(N3CCc4ccccc43)cc2)c1C
InChIInChI=1S/C25H27N3O4/c1-16-22(25(30)32-15-14-31-3)17(2)26-23(16)24(29)27-19-8-10-20(11-9-19)28-13-12-18-6-4-5-7-21(18)28/h4-11,26H,12-15H2,1-3H3,(H,27,29)
InChIKeyNUXPBPYDJCEFOX-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.38
Rot. Bonds7

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

2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55880783) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55880783
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(N3CCc4ccccc43)cc2)c1C
InChIInChI=1S/C25H27N3O4/c1-16-22(25(30)32-15-14-31-3)17(2)26-23(16)24(29)27-19-8-10-20(11-9-19)28-13-12-18-6-4-5-7-21(18)28/h4-11,26H,12-15H2,1-3H3,(H,27,29)
InChIKeyNUXPBPYDJCEFOX-UHFFFAOYSA-N
XLogP4.38
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
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 2,4-dimethyl-5-[(4-phenoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 46488018
2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46487863
2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 46471936
2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 75526442
methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate
CID 55758937
2-methoxyethyl 2,4-dimethyl-5-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55718857
2-methoxyethyl 2,4-dimethyl-5-[(6-phenylmethoxy-3-pyridinyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55879828
2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46472335
ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 56559236
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55905372
N-[4-(2,3-dihydroindol-1-yl)phenyl]-2-ethylbutanamide
CID 112986176

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55880783) is 2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(N3CCc4ccccc43)cc2)c1C.
What is the InChIKey of 2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NUXPBPYDJCEFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-16-22(25(30)32-15-14-31-3)17(2)26-23(16)24(29)27-19-8-10-20(11-9-19)28-13-12-18-6-4-5-7-21(18)28/h4-11,26H,12-15H2,1-3H3,(H,27,29).
What are the key properties of 2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55880783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).