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

C21H17ClN2O2 — CID 146350069

IUPAC3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccccc1Cl
InChIInChI=1S/C21H17ClN2O2/c1-2-12-18(15-6-3-4-8-16(15)22)20(21(25)26)24-19(12)14-7-5-9-17-13(14)10-11-23-17/h3-11,23-24H,2H2,1H3,(H,25,26)
InChIKeyDUINDISWGSUWAX-UHFFFAOYSA-N
MW364.83 g/mol
LogP5.74
Rot. Bonds4

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

3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 146350069) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID146350069
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC Name3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccccc1Cl
InChIInChI=1S/C21H17ClN2O2/c1-2-12-18(15-6-3-4-8-16(15)22)20(21(25)26)24-19(12)14-7-5-9-17-13(14)10-11-23-17/h3-11,23-24H,2H2,1H3,(H,25,26)
InChIKeyDUINDISWGSUWAX-UHFFFAOYSA-N
XLogP5.74
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.83
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 2304949

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (CID 146350069) is 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid is CCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is DUINDISWGSUWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2/c1-2-12-18(15-6-3-4-8-16(15)22)20(21(25)26)24-19(12)14-7-5-9-17-13(14)10-11-23-17/h3-11,23-24H,2H2,1H3,(H,25,26).
What are the key properties of 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 364.83 g/mol, XLogP of 5.74, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).