1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate

C33H40ClN3O6 — CID 66693687

IUPAC1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C(C(=O)NC2CCCCC2)N(Cc2ccccc2)C(C)=O)c2ccc(Cl)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C33H40ClN3O6/c1-6-42-31(40)29-27(25-18-17-23(34)19-26(25)37(29)32(41)43-33(3,4)5)28(30(39)35-24-15-11-8-12-16-24)36(21(2)38)20-22-13-9-7-10-14-22/h7,9-10,13-14,17-19,24,28H,6,8,11-12,15-16,20H2,1-5H3,(H,35,39)
InChIKeyMDFGJFBZQIIXAT-UHFFFAOYSA-N
MW610.15 g/mol
LogP6.79
Rot. Bonds8

About 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate (PubChem CID 66693687) has the molecular formula C33H40ClN3O6 and a molecular weight of 610.15 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
PubChem CID66693687
Molecular FormulaC33H40ClN3O6
Molecular Weight610.15 g/mol
Exact Mass609.26
IUPAC Name1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C(C(=O)NC2CCCCC2)N(Cc2ccccc2)C(C)=O)c2ccc(Cl)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C33H40ClN3O6/c1-6-42-31(40)29-27(25-18-17-23(34)19-26(25)37(29)32(41)43-33(3,4)5)28(30(39)35-24-15-11-8-12-16-24)36(21(2)38)20-22-13-9-7-10-14-22/h7,9-10,13-14,17-19,24,28H,6,8,11-12,15-16,20H2,1-5H3,(H,35,39)
InChIKeyMDFGJFBZQIIXAT-UHFFFAOYSA-N
XLogP6.79
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.15
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate (CID 66693687) is 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate is CCOC(=O)c1c(C(C(=O)NC2CCCCC2)N(Cc2ccccc2)C(C)=O)c2ccc(Cl)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate?
The InChIKey is MDFGJFBZQIIXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O6/c1-6-42-31(40)29-27(25-18-17-23(34)19-26(25)37(29)32(41)43-33(3,4)5)28(30(39)35-24-15-11-8-12-16-24)36(21(2)38)20-22-13-9-7-10-14-22/h7,9-10,13-14,17-19,24,28H,6,8,11-12,15-16,20H2,1-5H3,(H,35,39).
What are the key properties of 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate has a molecular weight of 610.15 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate is sourced from PubChem (CID 66693687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).