ethyl 1-[2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C30H32N2O4 — CID 102196270

IUPACethyl 1-[2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCn2c(-c3ccccc3)cc(C(=O)OCC)c2C)c1C
InChIInChI=1S/C30H32N2O4/c1-5-35-29(33)25-19-27(23-13-9-7-10-14-23)31(21(25)3)17-18-32-22(4)26(30(34)36-6-2)20-28(32)24-15-11-8-12-16-24/h7-16,19-20H,5-6,17-18H2,1-4H3
InChIKeyRYEUOPHADDSBQG-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.29
Rot. Bonds9

About ethyl 1-[2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 102196270) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is ethyl 1-[2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID102196270
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Nameethyl 1-[2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCn2c(-c3ccccc3)cc(C(=O)OCC)c2C)c1C
InChIInChI=1S/C30H32N2O4/c1-5-35-29(33)25-19-27(23-13-9-7-10-14-23)31(21(25)3)17-18-32-22(4)26(30(34)36-6-2)20-28(32)24-15-11-8-12-16-24/h7-16,19-20H,5-6,17-18H2,1-4H3
InChIKeyRYEUOPHADDSBQG-UHFFFAOYSA-N
XLogP6.29
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 102196270) is ethyl 1-[2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CCn2c(-c3ccccc3)cc(C(=O)OCC)c2C)c1C.
What is the InChIKey of ethyl 1-[2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is RYEUOPHADDSBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-5-35-29(33)25-19-27(23-13-9-7-10-14-23)31(21(25)3)17-18-32-22(4)26(30(34)36-6-2)20-28(32)24-15-11-8-12-16-24/h7-16,19-20H,5-6,17-18H2,1-4H3.
What are the key properties of ethyl 1-[2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 102196270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).