ethyl 2,2-dimethyl-3-[[7-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]-3-oxopropanoate

C35H52N2O4Si — CID 68841877

IUPACethyl 2,2-dimethyl-3-[[7-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)C(C)(C)C(=O)Nc1ccc(C)c2c1ccn2Cc1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1
InChIInChI=1S/C35H52N2O4Si/c1-13-40-34(39)35(11,12)33(38)36-30-16-14-26(10)32-28(30)18-19-37(32)21-27-15-17-31(29(20-27)22(2)3)41-42(23(4)5,24(6)7)25(8)9/h14-20,22-25H,13,21H2,1-12H3,(H,36,38)
InChIKeyIWZNUMUZFZQYNA-UHFFFAOYSA-N
MW592.90 g/mol
LogP9.20
Rot. Bonds12

About ethyl 2,2-dimethyl-3-[[7-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]-3-oxopropanoate

ethyl 2,2-dimethyl-3-[[7-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]-3-oxopropanoate (PubChem CID 68841877) has the molecular formula C35H52N2O4Si and a molecular weight of 592.90 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-[[7-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-[[7-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]-3-oxopropanoate
PubChem CID68841877
Molecular FormulaC35H52N2O4Si
Molecular Weight592.90 g/mol
Exact Mass592.37
IUPAC Nameethyl 2,2-dimethyl-3-[[7-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)C(C)(C)C(=O)Nc1ccc(C)c2c1ccn2Cc1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1
InChIInChI=1S/C35H52N2O4Si/c1-13-40-34(39)35(11,12)33(38)36-30-16-14-26(10)32-28(30)18-19-37(32)21-27-15-17-31(29(20-27)22(2)3)41-42(23(4)5,24(6)7)25(8)9/h14-20,22-25H,13,21H2,1-12H3,(H,36,38)
InChIKeyIWZNUMUZFZQYNA-UHFFFAOYSA-N
XLogP9.20
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.90
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-[[7-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 2,2-dimethyl-3-[[7-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]-3-oxopropanoate (CID 68841877) is ethyl 2,2-dimethyl-3-[[7-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-[[7-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-[[7-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]-3-oxopropanoate is CCOC(=O)C(C)(C)C(=O)Nc1ccc(C)c2c1ccn2Cc1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1.
What is the InChIKey of ethyl 2,2-dimethyl-3-[[7-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]-3-oxopropanoate?
The InChIKey is IWZNUMUZFZQYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O4Si/c1-13-40-34(39)35(11,12)33(38)36-30-16-14-26(10)32-28(30)18-19-37(32)21-27-15-17-31(29(20-27)22(2)3)41-42(23(4)5,24(6)7)25(8)9/h14-20,22-25H,13,21H2,1-12H3,(H,36,38).
What are the key properties of ethyl 2,2-dimethyl-3-[[7-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]-3-oxopropanoate?
ethyl 2,2-dimethyl-3-[[7-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]-3-oxopropanoate has a molecular weight of 592.90 g/mol, XLogP of 9.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-[[7-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 68841877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).