ethyl 1-[(2-chlorophenyl)methyl]-3-pyrrol-1-ylindole-2-carboxylate

C22H19ClN2O2 — CID 1486445

IUPACethyl 1-[(2-chlorophenyl)methyl]-3-pyrrol-1-ylindole-2-carboxylate
SMILESCCOC(=O)c1c(-n2cccc2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C22H19ClN2O2/c1-2-27-22(26)21-20(24-13-7-8-14-24)17-10-4-6-12-19(17)25(21)15-16-9-3-5-11-18(16)23/h3-14H,2,15H2,1H3
InChIKeyABWVNWNQCVABPM-UHFFFAOYSA-N
MW378.86 g/mol
LogP5.31
Rot. Bonds5

About ethyl 1-[(2-chlorophenyl)methyl]-3-pyrrol-1-ylindole-2-carboxylate

ethyl 1-[(2-chlorophenyl)methyl]-3-pyrrol-1-ylindole-2-carboxylate (PubChem CID 1486445) has the molecular formula C22H19ClN2O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is ethyl 1-[(2-chlorophenyl)methyl]-3-pyrrol-1-ylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-chlorophenyl)methyl]-3-pyrrol-1-ylindole-2-carboxylate
PubChem CID1486445
Molecular FormulaC22H19ClN2O2
Molecular Weight378.86 g/mol
Exact Mass378.11
IUPAC Nameethyl 1-[(2-chlorophenyl)methyl]-3-pyrrol-1-ylindole-2-carboxylate
SMILESCCOC(=O)c1c(-n2cccc2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C22H19ClN2O2/c1-2-27-22(26)21-20(24-13-7-8-14-24)17-10-4-6-12-19(17)25(21)15-16-9-3-5-11-18(16)23/h3-14H,2,15H2,1H3
InChIKeyABWVNWNQCVABPM-UHFFFAOYSA-N
XLogP5.31
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.86
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 7-[(2-chlorophenyl)methyl]-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 21084043
ethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate
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1-[(2-chlorophenyl)methyl]-3-ethyl-2-propanoylindole-6-carboxamide
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1-[(2-chlorophenyl)methyl]-2-propylindole-4-carboxamide
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ethyl 2-benzyl-3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxylate
CID 18680791

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-chlorophenyl)methyl]-3-pyrrol-1-ylindole-2-carboxylate?
The IUPAC name of ethyl 1-[(2-chlorophenyl)methyl]-3-pyrrol-1-ylindole-2-carboxylate (CID 1486445) is ethyl 1-[(2-chlorophenyl)methyl]-3-pyrrol-1-ylindole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2-chlorophenyl)methyl]-3-pyrrol-1-ylindole-2-carboxylate?
The canonical SMILES for ethyl 1-[(2-chlorophenyl)methyl]-3-pyrrol-1-ylindole-2-carboxylate is CCOC(=O)c1c(-n2cccc2)c2ccccc2n1Cc1ccccc1Cl.
What is the InChIKey of ethyl 1-[(2-chlorophenyl)methyl]-3-pyrrol-1-ylindole-2-carboxylate?
The InChIKey is ABWVNWNQCVABPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2/c1-2-27-22(26)21-20(24-13-7-8-14-24)17-10-4-6-12-19(17)25(21)15-16-9-3-5-11-18(16)23/h3-14H,2,15H2,1H3.
What are the key properties of ethyl 1-[(2-chlorophenyl)methyl]-3-pyrrol-1-ylindole-2-carboxylate?
ethyl 1-[(2-chlorophenyl)methyl]-3-pyrrol-1-ylindole-2-carboxylate has a molecular weight of 378.86 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-chlorophenyl)methyl]-3-pyrrol-1-ylindole-2-carboxylate is sourced from PubChem (CID 1486445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).