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

C23H21ClN2O2 — CID 155906971

IUPACethyl 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2cccc3[nH]ccc23)c(CC)c1-c1ccccc1Cl
InChIInChI=1S/C23H21ClN2O2/c1-3-14-20(17-8-5-6-10-18(17)24)22(23(27)28-4-2)26-21(14)16-9-7-11-19-15(16)12-13-25-19/h5-13,25-26H,3-4H2,1-2H3
InChIKeyOKJKQPWFLGWNFN-UHFFFAOYSA-N
MW392.89 g/mol
LogP6.22
Rot. Bonds5

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

ethyl 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylate (PubChem CID 155906971) has the molecular formula C23H21ClN2O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylate
PubChem CID155906971
Molecular FormulaC23H21ClN2O2
Molecular Weight392.89 g/mol
Exact Mass392.13
IUPAC Nameethyl 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2cccc3[nH]ccc23)c(CC)c1-c1ccccc1Cl
InChIInChI=1S/C23H21ClN2O2/c1-3-14-20(17-8-5-6-10-18(17)24)22(23(27)28-4-2)26-21(14)16-9-7-11-19-15(16)12-13-25-19/h5-13,25-26H,3-4H2,1-2H3
InChIKeyOKJKQPWFLGWNFN-UHFFFAOYSA-N
XLogP6.22
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylate (CID 155906971) is ethyl 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(-c2cccc3[nH]ccc23)c(CC)c1-c1ccccc1Cl.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylate?
The InChIKey is OKJKQPWFLGWNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2/c1-3-14-20(17-8-5-6-10-18(17)24)22(23(27)28-4-2)26-21(14)16-9-7-11-19-15(16)12-13-25-19/h5-13,25-26H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylate?
ethyl 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylate has a molecular weight of 392.89 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 155906971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).