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

C22H20N2O3 — CID 146350113

IUPAC4-ethyl-5-(1H-indol-4-yl)-3-(3-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc(OC)c1
InChIInChI=1S/C22H20N2O3/c1-3-15-19(13-6-4-7-14(12-13)27-2)21(22(25)26)24-20(15)17-8-5-9-18-16(17)10-11-23-18/h4-12,23-24H,3H2,1-2H3,(H,25,26)
InChIKeyHUNBIXPTKBFAFG-UHFFFAOYSA-N
MW360.41 g/mol
LogP5.10
Rot. Bonds5

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

4-ethyl-5-(1H-indol-4-yl)-3-(3-methoxyphenyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 146350113) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-ethyl-5-(1H-indol-4-yl)-3-(3-methoxyphenyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-5-(1H-indol-4-yl)-3-(3-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID146350113
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name4-ethyl-5-(1H-indol-4-yl)-3-(3-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc(OC)c1
InChIInChI=1S/C22H20N2O3/c1-3-15-19(13-6-4-7-14(12-13)27-2)21(22(25)26)24-20(15)17-8-5-9-18-16(17)10-11-23-18/h4-12,23-24H,3H2,1-2H3,(H,25,26)
InChIKeyHUNBIXPTKBFAFG-UHFFFAOYSA-N
XLogP5.10
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(1H-indol-4-yl)-3-(3-methoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-ethyl-5-(1H-indol-4-yl)-3-(3-methoxyphenyl)-1H-pyrrole-2-carboxylic acid (CID 146350113) is 4-ethyl-5-(1H-indol-4-yl)-3-(3-methoxyphenyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-5-(1H-indol-4-yl)-3-(3-methoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-ethyl-5-(1H-indol-4-yl)-3-(3-methoxyphenyl)-1H-pyrrole-2-carboxylic acid is CCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc(OC)c1.
What is the InChIKey of 4-ethyl-5-(1H-indol-4-yl)-3-(3-methoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is HUNBIXPTKBFAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-3-15-19(13-6-4-7-14(12-13)27-2)21(22(25)26)24-20(15)17-8-5-9-18-16(17)10-11-23-18/h4-12,23-24H,3H2,1-2H3,(H,25,26).
What are the key properties of 4-ethyl-5-(1H-indol-4-yl)-3-(3-methoxyphenyl)-1H-pyrrole-2-carboxylic acid?
4-ethyl-5-(1H-indol-4-yl)-3-(3-methoxyphenyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(1H-indol-4-yl)-3-(3-methoxyphenyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).