benzyl 5-[(3,4-diethyl-1H-pyrrol-2-yl)methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate

C25H32N2O3 — CID 23352243

IUPACbenzyl 5-[(3,4-diethyl-1H-pyrrol-2-yl)methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCc1c[nH]c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCCO)c1CC
InChIInChI=1S/C25H32N2O3/c1-4-19-15-26-22(20(19)5-2)14-23-21(12-9-13-28)17(3)24(27-23)25(29)30-16-18-10-7-6-8-11-18/h6-8,10-11,15,26-28H,4-5,9,12-14,16H2,1-3H3
InChIKeyNVVQUFYBCYGNKZ-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.65
Rot. Bonds10

About benzyl 5-[(3,4-diethyl-1H-pyrrol-2-yl)methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate

benzyl 5-[(3,4-diethyl-1H-pyrrol-2-yl)methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 23352243) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is benzyl 5-[(3,4-diethyl-1H-pyrrol-2-yl)methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[(3,4-diethyl-1H-pyrrol-2-yl)methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID23352243
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Namebenzyl 5-[(3,4-diethyl-1H-pyrrol-2-yl)methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCc1c[nH]c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCCO)c1CC
InChIInChI=1S/C25H32N2O3/c1-4-19-15-26-22(20(19)5-2)14-23-21(12-9-13-28)17(3)24(27-23)25(29)30-16-18-10-7-6-8-11-18/h6-8,10-11,15,26-28H,4-5,9,12-14,16H2,1-3H3
InChIKeyNVVQUFYBCYGNKZ-UHFFFAOYSA-N
XLogP4.65
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(3,4-diethyl-1H-pyrrol-2-yl)methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-[(3,4-diethyl-1H-pyrrol-2-yl)methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate (CID 23352243) is benzyl 5-[(3,4-diethyl-1H-pyrrol-2-yl)methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-[(3,4-diethyl-1H-pyrrol-2-yl)methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-[(3,4-diethyl-1H-pyrrol-2-yl)methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate is CCc1c[nH]c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCCO)c1CC.
What is the InChIKey of benzyl 5-[(3,4-diethyl-1H-pyrrol-2-yl)methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is NVVQUFYBCYGNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-4-19-15-26-22(20(19)5-2)14-23-21(12-9-13-28)17(3)24(27-23)25(29)30-16-18-10-7-6-8-11-18/h6-8,10-11,15,26-28H,4-5,9,12-14,16H2,1-3H3.
What are the key properties of benzyl 5-[(3,4-diethyl-1H-pyrrol-2-yl)methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate?
benzyl 5-[(3,4-diethyl-1H-pyrrol-2-yl)methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(3,4-diethyl-1H-pyrrol-2-yl)methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 23352243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).