5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile

C18H21N3O3 — CID 122608101

IUPAC5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
SMILESC=Cc1c(C#N)[nH]c(CCN)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C18H21N3O3/c1-2-12-17(7-20)21-16(5-6-19)18(12)13-4-3-11(8-22)14(9-23)15(13)10-24/h2-4,21-24H,1,5-6,8-10,19H2
InChIKeySYOWHUSVAINOTB-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.17
Rot. Bonds7

About 5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile

5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile (PubChem CID 122608101) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
PubChem CID122608101
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
SMILESC=Cc1c(C#N)[nH]c(CCN)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C18H21N3O3/c1-2-12-17(7-20)21-16(5-6-19)18(12)13-4-3-11(8-22)14(9-23)15(13)10-24/h2-4,21-24H,1,5-6,8-10,19H2
InChIKeySYOWHUSVAINOTB-UHFFFAOYSA-N
XLogP1.17
TPSA126.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile (CID 122608101) is 5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile is C=Cc1c(C#N)[nH]c(CCN)c1-c1ccc(CO)c(CO)c1CO.
What is the InChIKey of 5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile?
The InChIKey is SYOWHUSVAINOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-12-17(7-20)21-16(5-6-19)18(12)13-4-3-11(8-22)14(9-23)15(13)10-24/h2-4,21-24H,1,5-6,8-10,19H2.
What are the key properties of 5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile?
5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile has a molecular weight of 327.38 g/mol, XLogP of 1.17, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 122608101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).