ethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate

C26H24ClNO4 — CID 68963470

IUPACethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Oc3cccc(Cl)c3)ccc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C26H24ClNO4/c1-4-30-26(29)25-15-18-14-23(32-22-7-5-6-19(27)16-22)12-13-24(18)28(25)20-8-10-21(11-9-20)31-17(2)3/h5-17H,4H2,1-3H3
InChIKeyPSDQYQNPSGZNOW-UHFFFAOYSA-N
MW449.93 g/mol
LogP7.04
Rot. Bonds7

About ethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate

ethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate (PubChem CID 68963470) has the molecular formula C26H24ClNO4 and a molecular weight of 449.93 g/mol. Its IUPAC name is ethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
PubChem CID68963470
Molecular FormulaC26H24ClNO4
Molecular Weight449.93 g/mol
Exact Mass449.14
IUPAC Nameethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Oc3cccc(Cl)c3)ccc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C26H24ClNO4/c1-4-30-26(29)25-15-18-14-23(32-22-7-5-6-19(27)16-22)12-13-24(18)28(25)20-8-10-21(11-9-20)31-17(2)3/h5-17H,4H2,1-3H3
InChIKeyPSDQYQNPSGZNOW-UHFFFAOYSA-N
XLogP7.04
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The IUPAC name of ethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate (CID 68963470) is ethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The canonical SMILES for ethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate is CCOC(=O)c1cc2cc(Oc3cccc(Cl)c3)ccc2n1-c1ccc(OC(C)C)cc1.
What is the InChIKey of ethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The InChIKey is PSDQYQNPSGZNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO4/c1-4-30-26(29)25-15-18-14-23(32-22-7-5-6-19(27)16-22)12-13-24(18)28(25)20-8-10-21(11-9-20)31-17(2)3/h5-17H,4H2,1-3H3.
What are the key properties of ethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
ethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate has a molecular weight of 449.93 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate is sourced from PubChem (CID 68963470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).