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

C19H18N2O4 — CID 10759439

IUPAC5-[(5-carboxy-3-methyl-1H-pyrrol-2-yl)-phenylmethyl]-4-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)[nH]c1C(c1ccccc1)c1[nH]c(C(=O)O)cc1C
InChIInChI=1S/C19H18N2O4/c1-10-8-13(18(22)23)20-16(10)15(12-6-4-3-5-7-12)17-11(2)9-14(21-17)19(24)25/h3-9,15,20-21H,1-2H3,(H,22,23)(H,24,25)
InChIKeyIIIFWERXWQZRLP-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.54
Rot. Bonds5

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

5-[(5-carboxy-3-methyl-1H-pyrrol-2-yl)-phenylmethyl]-4-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 10759439) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 5-[(5-carboxy-3-methyl-1H-pyrrol-2-yl)-phenylmethyl]-4-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-carboxy-3-methyl-1H-pyrrol-2-yl)-phenylmethyl]-4-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID10759439
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name5-[(5-carboxy-3-methyl-1H-pyrrol-2-yl)-phenylmethyl]-4-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)[nH]c1C(c1ccccc1)c1[nH]c(C(=O)O)cc1C
InChIInChI=1S/C19H18N2O4/c1-10-8-13(18(22)23)20-16(10)15(12-6-4-3-5-7-12)17-11(2)9-14(21-17)19(24)25/h3-9,15,20-21H,1-2H3,(H,22,23)(H,24,25)
InChIKeyIIIFWERXWQZRLP-UHFFFAOYSA-N
XLogP3.54
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-carboxy-3-methyl-1H-pyrrol-2-yl)-phenylmethyl]-4-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[(5-carboxy-3-methyl-1H-pyrrol-2-yl)-phenylmethyl]-4-methyl-1H-pyrrole-2-carboxylic acid (CID 10759439) is 5-[(5-carboxy-3-methyl-1H-pyrrol-2-yl)-phenylmethyl]-4-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[(5-carboxy-3-methyl-1H-pyrrol-2-yl)-phenylmethyl]-4-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[(5-carboxy-3-methyl-1H-pyrrol-2-yl)-phenylmethyl]-4-methyl-1H-pyrrole-2-carboxylic acid is Cc1cc(C(=O)O)[nH]c1C(c1ccccc1)c1[nH]c(C(=O)O)cc1C.
What is the InChIKey of 5-[(5-carboxy-3-methyl-1H-pyrrol-2-yl)-phenylmethyl]-4-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is IIIFWERXWQZRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-10-8-13(18(22)23)20-16(10)15(12-6-4-3-5-7-12)17-11(2)9-14(21-17)19(24)25/h3-9,15,20-21H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 5-[(5-carboxy-3-methyl-1H-pyrrol-2-yl)-phenylmethyl]-4-methyl-1H-pyrrole-2-carboxylic acid?
5-[(5-carboxy-3-methyl-1H-pyrrol-2-yl)-phenylmethyl]-4-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-carboxy-3-methyl-1H-pyrrol-2-yl)-phenylmethyl]-4-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 10759439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).