ethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate

C26H32N2O5 — CID 69239686

IUPACethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(NCC(=O)C(C)(C)C)c2cc(O)ccc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C26H32N2O5/c1-7-32-25(31)24-23(27-15-22(30)26(4,5)6)20-14-18(29)10-13-21(20)28(24)17-8-11-19(12-9-17)33-16(2)3/h8-14,16,27,29H,7,15H2,1-6H3
InChIKeyAQTOGBYJLAYKNZ-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.33
Rot. Bonds8

About ethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate

ethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate (PubChem CID 69239686) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
PubChem CID69239686
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nameethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(NCC(=O)C(C)(C)C)c2cc(O)ccc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C26H32N2O5/c1-7-32-25(31)24-23(27-15-22(30)26(4,5)6)20-14-18(29)10-13-21(20)28(24)17-8-11-19(12-9-17)33-16(2)3/h8-14,16,27,29H,7,15H2,1-6H3
InChIKeyAQTOGBYJLAYKNZ-UHFFFAOYSA-N
XLogP5.33
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The IUPAC name of ethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate (CID 69239686) is ethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The canonical SMILES for ethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate is CCOC(=O)c1c(NCC(=O)C(C)(C)C)c2cc(O)ccc2n1-c1ccc(OC(C)C)cc1.
What is the InChIKey of ethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The InChIKey is AQTOGBYJLAYKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-7-32-25(31)24-23(27-15-22(30)26(4,5)6)20-14-18(29)10-13-21(20)28(24)17-8-11-19(12-9-17)33-16(2)3/h8-14,16,27,29H,7,15H2,1-6H3.
What are the key properties of ethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
ethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,3-dimethyl-2-oxobutyl)amino]-5-hydroxy-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate is sourced from PubChem (CID 69239686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).