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

C22H19ClN2O2 — CID 146350118

IUPAC3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-propyl-1H-pyrrole-2-carboxylic acid
SMILESCCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccccc1Cl
InChIInChI=1S/C22H19ClN2O2/c1-2-6-16-19(15-7-3-4-9-17(15)23)21(22(26)27)25-20(16)14-8-5-10-18-13(14)11-12-24-18/h3-5,7-12,24-25H,2,6H2,1H3,(H,26,27)
InChIKeyVWAUSFXYPPPKPX-UHFFFAOYSA-N
MW378.86 g/mol
LogP6.13
Rot. Bonds5

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

3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-propyl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350118) has the molecular formula C22H19ClN2O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-propyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-propyl-1H-pyrrole-2-carboxylic acid
PubChem CID146350118
Molecular FormulaC22H19ClN2O2
Molecular Weight378.86 g/mol
Exact Mass378.11
IUPAC Name3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-propyl-1H-pyrrole-2-carboxylic acid
SMILESCCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccccc1Cl
InChIInChI=1S/C22H19ClN2O2/c1-2-6-16-19(15-7-3-4-9-17(15)23)21(22(26)27)25-20(16)14-8-5-10-18-13(14)11-12-24-18/h3-5,7-12,24-25H,2,6H2,1H3,(H,26,27)
InChIKeyVWAUSFXYPPPKPX-UHFFFAOYSA-N
XLogP6.13
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.86
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-propyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-propyl-1H-pyrrole-2-carboxylic acid (CID 146350118) is 3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-propyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-propyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-propyl-1H-pyrrole-2-carboxylic acid is CCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-propyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is VWAUSFXYPPPKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2/c1-2-6-16-19(15-7-3-4-9-17(15)23)21(22(26)27)25-20(16)14-8-5-10-18-13(14)11-12-24-18/h3-5,7-12,24-25H,2,6H2,1H3,(H,26,27).
What are the key properties of 3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-propyl-1H-pyrrole-2-carboxylic acid?
3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-propyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 378.86 g/mol, XLogP of 6.13, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-propyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).