ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate

C39H43NO4 — CID 68880421

IUPACethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC(C)C)cc2)c2cc(-c3ccc(C(C)(C)C)cc3)ccc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C39H43NO4/c1-9-42-38(41)37-36(28-12-19-32(20-13-28)43-25(2)3)34-24-29(27-10-15-30(16-11-27)39(6,7)8)14-23-35(34)40(37)31-17-21-33(22-18-31)44-26(4)5/h10-26H,9H2,1-8H3
InChIKeyMICJRBNHIXBLQU-UHFFFAOYSA-N
MW589.78 g/mol
LogP10.01
Rot. Bonds9

About ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate

ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate (PubChem CID 68880421) has the molecular formula C39H43NO4 and a molecular weight of 589.78 g/mol. Its IUPAC name is ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate
PubChem CID68880421
Molecular FormulaC39H43NO4
Molecular Weight589.78 g/mol
Exact Mass589.32
IUPAC Nameethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC(C)C)cc2)c2cc(-c3ccc(C(C)(C)C)cc3)ccc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C39H43NO4/c1-9-42-38(41)37-36(28-12-19-32(20-13-28)43-25(2)3)34-24-29(27-10-15-30(16-11-27)39(6,7)8)14-23-35(34)40(37)31-17-21-33(22-18-31)44-26(4)5/h10-26H,9H2,1-8H3
InChIKeyMICJRBNHIXBLQU-UHFFFAOYSA-N
XLogP10.01
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The IUPAC name of ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate (CID 68880421) is ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate is CCOC(=O)c1c(-c2ccc(OC(C)C)cc2)c2cc(-c3ccc(C(C)(C)C)cc3)ccc2n1-c1ccc(OC(C)C)cc1.
What is the InChIKey of ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The InChIKey is MICJRBNHIXBLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43NO4/c1-9-42-38(41)37-36(28-12-19-32(20-13-28)43-25(2)3)34-24-29(27-10-15-30(16-11-27)39(6,7)8)14-23-35(34)40(37)31-17-21-33(22-18-31)44-26(4)5/h10-26H,9H2,1-8H3.
What are the key properties of ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate?
ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate has a molecular weight of 589.78 g/mol, XLogP of 10.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate is sourced from PubChem (CID 68880421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).