methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate

C26H30N2O3 — CID 3740968

IUPACmethyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
SMILESCCCCCc1c(-c2ccc(C(=O)OC)cc2)c(C(N)=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C26H30N2O3/c1-4-5-7-12-22-24(20-13-15-21(16-14-20)26(30)31-3)23(25(27)29)18(2)28(22)17-19-10-8-6-9-11-19/h6,8-11,13-16H,4-5,7,12,17H2,1-3H3,(H2,27,29)
InChIKeyHDZULACFBPNDSR-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.13
Rot. Bonds9

About methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate

methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate (PubChem CID 3740968) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
PubChem CID3740968
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Namemethyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
SMILESCCCCCc1c(-c2ccc(C(=O)OC)cc2)c(C(N)=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C26H30N2O3/c1-4-5-7-12-22-24(20-13-15-21(16-14-20)26(30)31-3)23(25(27)29)18(2)28(22)17-19-10-8-6-9-11-19/h6,8-11,13-16H,4-5,7,12,17H2,1-3H3,(H2,27,29)
InChIKeyHDZULACFBPNDSR-UHFFFAOYSA-N
XLogP5.13
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-methyl-5-pentyl-4-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3690557
methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate
CID 3578013
2-methyl-5-pentyl-4-phenyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3815467
1-benzyl-5-butyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3731786
1-benzyl-5-ethyl-2-methyl-4-(4-methylphenyl)pyrrole-3-carboxamide
CID 3797302
methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-propylpyrrol-3-yl)benzoate
CID 3719108
5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide
CID 3864834
methyl 4-[4-carbamoyl-2-ethyl-1-(3-hydroxypropyl)-5-methylpyrrol-3-yl]benzoate
CID 3781922
1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide
CID 3458607
1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide
CID 3794616
1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide
CID 3842962
1-benzyl-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 3481918

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate?
The IUPAC name of methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate (CID 3740968) is methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate.
What is the SMILES notation for methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate?
The canonical SMILES for methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate is CCCCCc1c(-c2ccc(C(=O)OC)cc2)c(C(N)=O)c(C)n1Cc1ccccc1.
What is the InChIKey of methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate?
The InChIKey is HDZULACFBPNDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-4-5-7-12-22-24(20-13-15-21(16-14-20)26(30)31-3)23(25(27)29)18(2)28(22)17-19-10-8-6-9-11-19/h6,8-11,13-16H,4-5,7,12,17H2,1-3H3,(H2,27,29).
What are the key properties of methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate?
methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate has a molecular weight of 418.54 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate is sourced from PubChem (CID 3740968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).