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

C20H23N3O4 — CID 122608083

IUPAC5-(2-aminoethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1[nH]c(CCN)c(-c2ccc(CO)c(CO)c2CO)c1C(=O)C1CC1
InChIInChI=1S/C20H23N3O4/c21-6-5-16-18(19(17(7-22)23-16)20(27)11-1-2-11)13-4-3-12(8-24)14(9-25)15(13)10-26/h3-4,11,23-26H,1-2,5-6,8-10,21H2
InChIKeyLIIFKJATBYERIF-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.12
Rot. Bonds8

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

5-(2-aminoethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile (PubChem CID 122608083) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 5-(2-aminoethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(2-aminoethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
PubChem CID122608083
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name5-(2-aminoethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1[nH]c(CCN)c(-c2ccc(CO)c(CO)c2CO)c1C(=O)C1CC1
InChIInChI=1S/C20H23N3O4/c21-6-5-16-18(19(17(7-22)23-16)20(27)11-1-2-11)13-4-3-12(8-24)14(9-25)15(13)10-26/h3-4,11,23-26H,1-2,5-6,8-10,21H2
InChIKeyLIIFKJATBYERIF-UHFFFAOYSA-N
XLogP1.12
TPSA143.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-(2-aminoethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile (CID 122608083) is 5-(2-aminoethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-(2-aminoethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-(2-aminoethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile is N#Cc1[nH]c(CCN)c(-c2ccc(CO)c(CO)c2CO)c1C(=O)C1CC1.
What is the InChIKey of 5-(2-aminoethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile?
The InChIKey is LIIFKJATBYERIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c21-6-5-16-18(19(17(7-22)23-16)20(27)11-1-2-11)13-4-3-12(8-24)14(9-25)15(13)10-26/h3-4,11,23-26H,1-2,5-6,8-10,21H2.
What are the key properties of 5-(2-aminoethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile?
5-(2-aminoethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile has a molecular weight of 369.42 g/mol, XLogP of 1.12, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 122608083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).