methyl 4-[4-carbamoyl-1-(2,3-dihydro-1H-inden-1-yl)-5-methyl-2-pentylpyrrol-3-yl]benzoate

C28H32N2O3 — CID 3745783

IUPACmethyl 4-[4-carbamoyl-1-(2,3-dihydro-1H-inden-1-yl)-5-methyl-2-pentylpyrrol-3-yl]benzoate
SMILESCCCCCc1c(-c2ccc(C(=O)OC)cc2)c(C(N)=O)c(C)n1C1CCc2ccccc21
InChIInChI=1S/C28H32N2O3/c1-4-5-6-11-24-26(20-12-14-21(15-13-20)28(32)33-3)25(27(29)31)18(2)30(24)23-17-16-19-9-7-8-10-22(19)23/h7-10,12-15,23H,4-6,11,16-17H2,1-3H3,(H2,29,31)
InChIKeyLKCBYZXRLZGGHR-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.62
Rot. Bonds8

About methyl 4-[4-carbamoyl-1-(2,3-dihydro-1H-inden-1-yl)-5-methyl-2-pentylpyrrol-3-yl]benzoate

methyl 4-[4-carbamoyl-1-(2,3-dihydro-1H-inden-1-yl)-5-methyl-2-pentylpyrrol-3-yl]benzoate (PubChem CID 3745783) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl 4-[4-carbamoyl-1-(2,3-dihydro-1H-inden-1-yl)-5-methyl-2-pentylpyrrol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-carbamoyl-1-(2,3-dihydro-1H-inden-1-yl)-5-methyl-2-pentylpyrrol-3-yl]benzoate
PubChem CID3745783
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Namemethyl 4-[4-carbamoyl-1-(2,3-dihydro-1H-inden-1-yl)-5-methyl-2-pentylpyrrol-3-yl]benzoate
SMILESCCCCCc1c(-c2ccc(C(=O)OC)cc2)c(C(N)=O)c(C)n1C1CCc2ccccc21
InChIInChI=1S/C28H32N2O3/c1-4-5-6-11-24-26(20-12-14-21(15-13-20)28(32)33-3)25(27(29)31)18(2)30(24)23-17-16-19-9-7-8-10-22(19)23/h7-10,12-15,23H,4-6,11,16-17H2,1-3H3,(H2,29,31)
InChIKeyLKCBYZXRLZGGHR-UHFFFAOYSA-N
XLogP5.62
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.62
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-(2,3-dihydro-1H-inden-1-yl)-4-(3-hydroxyphenyl)-2-methyl-5-propylpyrrole-3-carboxamide
CID 3607365
methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
CID 3740968
1-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3678058
1-cyclooctyl-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide
CID 3870481
methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate
CID 3578013
1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide
CID 3602922
methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-propylpyrrol-3-yl)benzoate
CID 3719108
1-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethyl-4-pyridin-3-ylpyrrole-3-carboxamide
CID 3679809
2-methyl-5-pentyl-4-(4-phenylphenyl)-1-propan-2-ylpyrrole-3-carboxamide
CID 4992439
5-butyl-1-cyclopropyl-4-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 3791738
methyl 4-[4-carbamoyl-2-ethyl-1-(3-hydroxypropyl)-5-methylpyrrol-3-yl]benzoate
CID 3781922
methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate
CID 3854944

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-carbamoyl-1-(2,3-dihydro-1H-inden-1-yl)-5-methyl-2-pentylpyrrol-3-yl]benzoate?
The IUPAC name of methyl 4-[4-carbamoyl-1-(2,3-dihydro-1H-inden-1-yl)-5-methyl-2-pentylpyrrol-3-yl]benzoate (CID 3745783) is methyl 4-[4-carbamoyl-1-(2,3-dihydro-1H-inden-1-yl)-5-methyl-2-pentylpyrrol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[4-carbamoyl-1-(2,3-dihydro-1H-inden-1-yl)-5-methyl-2-pentylpyrrol-3-yl]benzoate?
The canonical SMILES for methyl 4-[4-carbamoyl-1-(2,3-dihydro-1H-inden-1-yl)-5-methyl-2-pentylpyrrol-3-yl]benzoate is CCCCCc1c(-c2ccc(C(=O)OC)cc2)c(C(N)=O)c(C)n1C1CCc2ccccc21.
What is the InChIKey of methyl 4-[4-carbamoyl-1-(2,3-dihydro-1H-inden-1-yl)-5-methyl-2-pentylpyrrol-3-yl]benzoate?
The InChIKey is LKCBYZXRLZGGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-4-5-6-11-24-26(20-12-14-21(15-13-20)28(32)33-3)25(27(29)31)18(2)30(24)23-17-16-19-9-7-8-10-22(19)23/h7-10,12-15,23H,4-6,11,16-17H2,1-3H3,(H2,29,31).
What are the key properties of methyl 4-[4-carbamoyl-1-(2,3-dihydro-1H-inden-1-yl)-5-methyl-2-pentylpyrrol-3-yl]benzoate?
methyl 4-[4-carbamoyl-1-(2,3-dihydro-1H-inden-1-yl)-5-methyl-2-pentylpyrrol-3-yl]benzoate has a molecular weight of 444.58 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-carbamoyl-1-(2,3-dihydro-1H-inden-1-yl)-5-methyl-2-pentylpyrrol-3-yl]benzoate is sourced from PubChem (CID 3745783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).