5-[(5-carboxy-3,4-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylic acid

C21H22N2O5 — CID 163299694

IUPAC5-[(5-carboxy-3,4-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCC1=C(NC(=C1C)C(=O)O)C(C2=CC=C(C=C2)O)C3=C(C(=C(N3)C(=O)O)C)C
InChIInChI=1S/C21H22N2O5/c1-9-11(3)18(20(25)26)22-16(9)15(13-5-7-14(24)8-6-13)17-10(2)12(4)19(23-17)21(27)28/h5-8,15,22-24H,1-4H3,(H,25,26)(H,27,28)
InChIKeyKIZXIASELRYMOY-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.80
Rot. Bonds5

About 5-[(5-carboxy-3,4-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylic acid

5-[(5-carboxy-3,4-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 163299694) has the molecular formula C21H22N2O5 and a molecular weight of 382.40 g/mol. Its IUPAC name is 5-[(5-carboxy-3,4-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-carboxy-3,4-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID163299694
Molecular FormulaC21H22N2O5
Molecular Weight382.40 g/mol
Exact Mass382.15
IUPAC Name5-[(5-carboxy-3,4-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCC1=C(NC(=C1C)C(=O)O)C(C2=CC=C(C=C2)O)C3=C(C(=C(N3)C(=O)O)C)C
InChIInChI=1S/C21H22N2O5/c1-9-11(3)18(20(25)26)22-16(9)15(13-5-7-14(24)8-6-13)17-10(2)12(4)19(23-17)21(27)28/h5-8,15,22-24H,1-4H3,(H,25,26)(H,27,28)
InChIKeyKIZXIASELRYMOY-UHFFFAOYSA-N
XLogP3.80
TPSA126.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity551

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-carboxy-3,4-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[(5-carboxy-3,4-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylic acid (CID 163299694) is 5-[(5-carboxy-3,4-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[(5-carboxy-3,4-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[(5-carboxy-3,4-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylic acid is CC1=C(NC(=C1C)C(=O)O)C(C2=CC=C(C=C2)O)C3=C(C(=C(N3)C(=O)O)C)C.
What is the InChIKey of 5-[(5-carboxy-3,4-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is KIZXIASELRYMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-9-11(3)18(20(25)26)22-16(9)15(13-5-7-14(24)8-6-13)17-10(2)12(4)19(23-17)21(27)28/h5-8,15,22-24H,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 5-[(5-carboxy-3,4-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylic acid?
5-[(5-carboxy-3,4-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 382.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-carboxy-3,4-dimethyl-1H-pyrrol-2-yl)-(4-hydroxyphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 163299694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).