ethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate

C26H32N2O5 — CID 69379470

IUPACethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(O)c(-c3ccc(OC(C)C)cc3)c2c1N(C)C(=O)C(C)(C)C
InChIInChI=1S/C26H32N2O5/c1-8-32-24(30)22-23(28(7)25(31)26(4,5)6)21-18(27-22)13-14-19(29)20(21)16-9-11-17(12-10-16)33-15(2)3/h9-15,27,29H,8H2,1-7H3
InChIKeyWMUQEGMJSGXXME-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.51
Rot. Bonds6

About ethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate

ethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate (PubChem CID 69379470) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate
PubChem CID69379470
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nameethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(O)c(-c3ccc(OC(C)C)cc3)c2c1N(C)C(=O)C(C)(C)C
InChIInChI=1S/C26H32N2O5/c1-8-32-24(30)22-23(28(7)25(31)26(4,5)6)21-18(27-22)13-14-19(29)20(21)16-9-11-17(12-10-16)33-15(2)3/h9-15,27,29H,8H2,1-7H3
InChIKeyWMUQEGMJSGXXME-UHFFFAOYSA-N
XLogP5.51
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate (CID 69379470) is ethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(O)c(-c3ccc(OC(C)C)cc3)c2c1N(C)C(=O)C(C)(C)C.
What is the InChIKey of ethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate?
The InChIKey is WMUQEGMJSGXXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-8-32-24(30)22-23(28(7)25(31)26(4,5)6)21-18(27-22)13-14-19(29)20(21)16-9-11-17(12-10-16)33-15(2)3/h9-15,27,29H,8H2,1-7H3.
What are the key properties of ethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate?
ethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 69379470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).