ethyl 5-(3-chlorophenyl)indolo[2,1-a]isoquinoline-12-carboxylate

C25H18ClNO2 — CID 142752138

IUPACethyl 5-(3-chlorophenyl)indolo[2,1-a]isoquinoline-12-carboxylate
SMILESCCOC(=O)c1c2ccccc2n2cc(-c3cccc(Cl)c3)c3ccccc3c12
InChIInChI=1S/C25H18ClNO2/c1-2-29-25(28)23-20-12-5-6-13-22(20)27-15-21(16-8-7-9-17(26)14-16)18-10-3-4-11-19(18)24(23)27/h3-15H,2H2,1H3
InChIKeyLKAGQFLCBBZDLK-UHFFFAOYSA-N
MW399.88 g/mol
LogP6.74
Rot. Bonds3

About ethyl 5-(3-chlorophenyl)indolo[2,1-a]isoquinoline-12-carboxylate

ethyl 5-(3-chlorophenyl)indolo[2,1-a]isoquinoline-12-carboxylate (PubChem CID 142752138) has the molecular formula C25H18ClNO2 and a molecular weight of 399.88 g/mol. Its IUPAC name is ethyl 5-(3-chlorophenyl)indolo[2,1-a]isoquinoline-12-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chlorophenyl)indolo[2,1-a]isoquinoline-12-carboxylate
PubChem CID142752138
Molecular FormulaC25H18ClNO2
Molecular Weight399.88 g/mol
Exact Mass399.10
IUPAC Nameethyl 5-(3-chlorophenyl)indolo[2,1-a]isoquinoline-12-carboxylate
SMILESCCOC(=O)c1c2ccccc2n2cc(-c3cccc(Cl)c3)c3ccccc3c12
InChIInChI=1S/C25H18ClNO2/c1-2-29-25(28)23-20-12-5-6-13-22(20)27-15-21(16-8-7-9-17(26)14-16)18-10-3-4-11-19(18)24(23)27/h3-15H,2H2,1H3
InChIKeyLKAGQFLCBBZDLK-UHFFFAOYSA-N
XLogP6.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chlorophenyl)indolo[2,1-a]isoquinoline-12-carboxylate?
The IUPAC name of ethyl 5-(3-chlorophenyl)indolo[2,1-a]isoquinoline-12-carboxylate (CID 142752138) is ethyl 5-(3-chlorophenyl)indolo[2,1-a]isoquinoline-12-carboxylate.
What is the SMILES notation for ethyl 5-(3-chlorophenyl)indolo[2,1-a]isoquinoline-12-carboxylate?
The canonical SMILES for ethyl 5-(3-chlorophenyl)indolo[2,1-a]isoquinoline-12-carboxylate is CCOC(=O)c1c2ccccc2n2cc(-c3cccc(Cl)c3)c3ccccc3c12.
What is the InChIKey of ethyl 5-(3-chlorophenyl)indolo[2,1-a]isoquinoline-12-carboxylate?
The InChIKey is LKAGQFLCBBZDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO2/c1-2-29-25(28)23-20-12-5-6-13-22(20)27-15-21(16-8-7-9-17(26)14-16)18-10-3-4-11-19(18)24(23)27/h3-15H,2H2,1H3.
What are the key properties of ethyl 5-(3-chlorophenyl)indolo[2,1-a]isoquinoline-12-carboxylate?
ethyl 5-(3-chlorophenyl)indolo[2,1-a]isoquinoline-12-carboxylate has a molecular weight of 399.88 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chlorophenyl)indolo[2,1-a]isoquinoline-12-carboxylate is sourced from PubChem (CID 142752138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).