4-ethyl-5-(1H-indol-4-yl)-3-phenyl-1H-pyrrole-2-carboxylic acid

C21H18N2O2 — CID 146350115

IUPAC4-ethyl-5-(1H-indol-4-yl)-3-phenyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C21H18N2O2/c1-2-14-18(13-7-4-3-5-8-13)20(21(24)25)23-19(14)16-9-6-10-17-15(16)11-12-22-17/h3-12,22-23H,2H2,1H3,(H,24,25)
InChIKeyTVLIWILDGPLIGU-UHFFFAOYSA-N
MW330.39 g/mol
LogP5.09
Rot. Bonds4

About 4-ethyl-5-(1H-indol-4-yl)-3-phenyl-1H-pyrrole-2-carboxylic acid

4-ethyl-5-(1H-indol-4-yl)-3-phenyl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350115) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-ethyl-5-(1H-indol-4-yl)-3-phenyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-5-(1H-indol-4-yl)-3-phenyl-1H-pyrrole-2-carboxylic acid
PubChem CID146350115
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name4-ethyl-5-(1H-indol-4-yl)-3-phenyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C21H18N2O2/c1-2-14-18(13-7-4-3-5-8-13)20(21(24)25)23-19(14)16-9-6-10-17-15(16)11-12-22-17/h3-12,22-23H,2H2,1H3,(H,24,25)
InChIKeyTVLIWILDGPLIGU-UHFFFAOYSA-N
XLogP5.09
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.39
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(1H-indol-4-yl)-3-phenyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-ethyl-5-(1H-indol-4-yl)-3-phenyl-1H-pyrrole-2-carboxylic acid (CID 146350115) is 4-ethyl-5-(1H-indol-4-yl)-3-phenyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-5-(1H-indol-4-yl)-3-phenyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-ethyl-5-(1H-indol-4-yl)-3-phenyl-1H-pyrrole-2-carboxylic acid is CCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccccc1.
What is the InChIKey of 4-ethyl-5-(1H-indol-4-yl)-3-phenyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is TVLIWILDGPLIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-2-14-18(13-7-4-3-5-8-13)20(21(24)25)23-19(14)16-9-6-10-17-15(16)11-12-22-17/h3-12,22-23H,2H2,1H3,(H,24,25).
What are the key properties of 4-ethyl-5-(1H-indol-4-yl)-3-phenyl-1H-pyrrole-2-carboxylic acid?
4-ethyl-5-(1H-indol-4-yl)-3-phenyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 330.39 g/mol, XLogP of 5.09, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(1H-indol-4-yl)-3-phenyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).