ethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate

C26H28N2O4 — CID 10717602

IUPACethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2cc3c(n2Cc2ccccc2)CCCC3=O)c(C(C)=O)c1C
InChIInChI=1S/C26H28N2O4/c1-4-32-26(31)25-16(2)24(17(3)29)21(27-25)14-19-13-20-22(11-8-12-23(20)30)28(19)15-18-9-6-5-7-10-18/h5-7,9-10,13,27H,4,8,11-12,14-15H2,1-3H3
InChIKeyAFZHTMPOJYAIAR-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.66
Rot. Bonds7

About ethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate

ethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 10717602) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is ethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID10717602
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Nameethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2cc3c(n2Cc2ccccc2)CCCC3=O)c(C(C)=O)c1C
InChIInChI=1S/C26H28N2O4/c1-4-32-26(31)25-16(2)24(17(3)29)21(27-25)14-19-13-20-22(11-8-12-23(20)30)28(19)15-18-9-6-5-7-10-18/h5-7,9-10,13,27H,4,8,11-12,14-15H2,1-3H3
InChIKeyAFZHTMPOJYAIAR-UHFFFAOYSA-N
XLogP4.66
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate
CID 10693124
ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 22902292
diethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 2997730
2-hydroxyethyl 1-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydro-5H-indole-2-carboxylate
CID 139547915
ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 101036410
ethyl 1-benzyl-3-methyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate
CID 54613702
ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate
CID 54613699
ethyl 1-benzyl-8-oxo-7-phenyl-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
CID 162425649
4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid
CID 139537897
ethyl 4-acetyl-3-methyl-5-[(5-methyl-1H-indol-3-yl)methyl]-1H-pyrrole-2-carboxylate
CID 10359772
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 10717602) is ethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(Cc2cc3c(n2Cc2ccccc2)CCCC3=O)c(C(C)=O)c1C.
What is the InChIKey of ethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is AFZHTMPOJYAIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-4-32-26(31)25-16(2)24(17(3)29)21(27-25)14-19-13-20-22(11-8-12-23(20)30)28(19)15-18-9-6-5-7-10-18/h5-7,9-10,13,27H,4,8,11-12,14-15H2,1-3H3.
What are the key properties of ethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
ethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10717602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).