1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate

C28H30Cl2N2O7 — CID 67705869

IUPAC1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate
SMILESCCOC(=O)c1c(CC(=O)OCCCC(=O)c2ccccc2)c2c(Cl)c(N)c(Cl)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C28H30Cl2N2O7/c1-5-37-26(35)25-17(14-21(34)38-13-9-12-20(33)16-10-7-6-8-11-16)22-19(15-18(29)24(31)23(22)30)32(25)27(36)39-28(2,3)4/h6-8,10-11,15H,5,9,12-14,31H2,1-4H3
InChIKeyFCFXAKPQBRTBQA-UHFFFAOYSA-N
MW577.46 g/mol
LogP6.24
Rot. Bonds9

About 1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate (PubChem CID 67705869) has the molecular formula C28H30Cl2N2O7 and a molecular weight of 577.46 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate
PubChem CID67705869
Molecular FormulaC28H30Cl2N2O7
Molecular Weight577.46 g/mol
Exact Mass576.14
IUPAC Name1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate
SMILESCCOC(=O)c1c(CC(=O)OCCCC(=O)c2ccccc2)c2c(Cl)c(N)c(Cl)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C28H30Cl2N2O7/c1-5-37-26(35)25-17(14-21(34)38-13-9-12-20(33)16-10-7-6-8-11-16)22-19(15-18(29)24(31)23(22)30)32(25)27(36)39-28(2,3)4/h6-8,10-11,15H,5,9,12-14,31H2,1-4H3
InChIKeyFCFXAKPQBRTBQA-UHFFFAOYSA-N
XLogP6.24
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.46
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate
CID 67705982
1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate
CID 59409118
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
1-O-tert-butyl 2-O-ethyl 6-nitro-3-[(3-oxo-3-phenylpropyl)amino]indole-1,2-dicarboxylate
CID 21460758
1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate
CID 171805338
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
7-O-tert-butyl 5-O-ethyl benzo[c]carbazole-5,7-dicarboxylate
CID 122233617
4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one
CID 60642749
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
ethyl 5,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-1-phenylindole-2-carboxylate
CID 155367815
1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate
CID 135007945
tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate
CID 118368388

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate (CID 67705869) is 1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate is CCOC(=O)c1c(CC(=O)OCCCC(=O)c2ccccc2)c2c(Cl)c(N)c(Cl)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate?
The InChIKey is FCFXAKPQBRTBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O7/c1-5-37-26(35)25-17(14-21(34)38-13-9-12-20(33)16-10-7-6-8-11-16)22-19(15-18(29)24(31)23(22)30)32(25)27(36)39-28(2,3)4/h6-8,10-11,15H,5,9,12-14,31H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate has a molecular weight of 577.46 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate is sourced from PubChem (CID 67705869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).