ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate

C28H26N2O3 — CID 3322551

IUPACethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cccc(C)c3)c2)c1C
InChIInChI=1S/C28H26N2O3/c1-4-33-28(32)25-18-26(21-11-6-5-7-12-21)30(20(25)3)24-15-9-13-22(17-24)27(31)29-23-14-8-10-19(2)16-23/h5-18H,4H2,1-3H3,(H,29,31)
InChIKeyMKVFFWVORLBZQQ-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.19
Rot. Bonds6

About ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate

ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate (PubChem CID 3322551) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate
PubChem CID3322551
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Nameethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cccc(C)c3)c2)c1C
InChIInChI=1S/C28H26N2O3/c1-4-33-28(32)25-18-26(21-11-6-5-7-12-21)30(20(25)3)24-15-9-13-22(17-24)27(31)29-23-14-8-10-19(2)16-23/h5-18H,4H2,1-3H3,(H,29,31)
InChIKeyMKVFFWVORLBZQQ-UHFFFAOYSA-N
XLogP6.19
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate
CID 4621410
ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate
CID 3322552
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
CID 10200089
ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate
CID 4763682
ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 134834275
4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42666320
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 40728292
2-ethoxy-N-[3-[(3-methylphenyl)carbamoyl]phenyl]benzamide
CID 1228354
2-bromo-1-phenylethanone;ethyl (Z)-3-anilino-3-phenylprop-2-enoate;ethyl 1,2,5-triphenylpyrrole-3-carboxylate
CID 163601737
ethyl N-[3-[(4-phenylphenyl)carbamoyl]phenyl]carbamate
CID 46580788
ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate
CID 163830402

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate (CID 3322551) is ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cccc(C)c3)c2)c1C.
What is the InChIKey of ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate?
The InChIKey is MKVFFWVORLBZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-4-33-28(32)25-18-26(21-11-6-5-7-12-21)30(20(25)3)24-15-9-13-22(17-24)27(31)29-23-14-8-10-19(2)16-23/h5-18H,4H2,1-3H3,(H,29,31).
What are the key properties of ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate?
ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 3322551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).