ethyl 4-acetamido-1,5-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate

C31H34N2O5 — CID 68695991

IUPACethyl 4-acetamido-1,5-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(NC(C)=O)c(-c3ccc(OC(C)C)cc3)ccc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C31H34N2O5/c1-7-36-31(35)29-18-27-28(33(29)23-10-14-25(15-11-23)38-20(4)5)17-16-26(30(27)32-21(6)34)22-8-12-24(13-9-22)37-19(2)3/h8-20H,7H2,1-6H3,(H,32,34)
InChIKeyXUUSQCBJBCNXMR-UHFFFAOYSA-N
MW514.62 g/mol
LogP7.01
Rot. Bonds9

About ethyl 4-acetamido-1,5-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate

ethyl 4-acetamido-1,5-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate (PubChem CID 68695991) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is ethyl 4-acetamido-1,5-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetamido-1,5-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate
PubChem CID68695991
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Nameethyl 4-acetamido-1,5-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(NC(C)=O)c(-c3ccc(OC(C)C)cc3)ccc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C31H34N2O5/c1-7-36-31(35)29-18-27-28(33(29)23-10-14-25(15-11-23)38-20(4)5)17-16-26(30(27)32-21(6)34)22-8-12-24(13-9-22)37-19(2)3/h8-20H,7H2,1-6H3,(H,32,34)
InChIKeyXUUSQCBJBCNXMR-UHFFFAOYSA-N
XLogP7.01
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-1,5-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The IUPAC name of ethyl 4-acetamido-1,5-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate (CID 68695991) is ethyl 4-acetamido-1,5-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 4-acetamido-1,5-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The canonical SMILES for ethyl 4-acetamido-1,5-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate is CCOC(=O)c1cc2c(NC(C)=O)c(-c3ccc(OC(C)C)cc3)ccc2n1-c1ccc(OC(C)C)cc1.
What is the InChIKey of ethyl 4-acetamido-1,5-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The InChIKey is XUUSQCBJBCNXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-7-36-31(35)29-18-27-28(33(29)23-10-14-25(15-11-23)38-20(4)5)17-16-26(30(27)32-21(6)34)22-8-12-24(13-9-22)37-19(2)3/h8-20H,7H2,1-6H3,(H,32,34).
What are the key properties of ethyl 4-acetamido-1,5-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate?
ethyl 4-acetamido-1,5-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate has a molecular weight of 514.62 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-1,5-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate is sourced from PubChem (CID 68695991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).