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

C32H38ClN3O6 — CID 87111300

IUPAC1-O-tert-butyl 2-O-ethyl 3-[1-[benzyl(formyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C(C(=O)NC2CCCCC2)N(C=O)Cc2ccccc2)c2ccc(Cl)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C32H38ClN3O6/c1-5-41-30(39)28-26(24-17-16-22(33)18-25(24)36(28)31(40)42-32(2,3)4)27(29(38)34-23-14-10-7-11-15-23)35(20-37)19-21-12-8-6-9-13-21/h6,8-9,12-13,16-18,20,23,27H,5,7,10-11,14-15,19H2,1-4H3,(H,34,38)
InChIKeyUGLMPLVVAHWBIK-UHFFFAOYSA-N
MW596.12 g/mol
LogP6.40
Rot. Bonds9

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

1-O-tert-butyl 2-O-ethyl 3-[1-[benzyl(formyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate (PubChem CID 87111300) has the molecular formula C32H38ClN3O6 and a molecular weight of 596.12 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 3-[1-[benzyl(formyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 3-[1-[benzyl(formyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
PubChem CID87111300
Molecular FormulaC32H38ClN3O6
Molecular Weight596.12 g/mol
Exact Mass595.24
IUPAC Name1-O-tert-butyl 2-O-ethyl 3-[1-[benzyl(formyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C(C(=O)NC2CCCCC2)N(C=O)Cc2ccccc2)c2ccc(Cl)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C32H38ClN3O6/c1-5-41-30(39)28-26(24-17-16-22(33)18-25(24)36(28)31(40)42-32(2,3)4)27(29(38)34-23-14-10-7-11-15-23)35(20-37)19-21-12-8-6-9-13-21/h6,8-9,12-13,16-18,20,23,27H,5,7,10-11,14-15,19H2,1-4H3,(H,34,38)
InChIKeyUGLMPLVVAHWBIK-UHFFFAOYSA-N
XLogP6.40
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.12
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 3-[1-[benzyl(formyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 3-[1-[benzyl(formyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate (CID 87111300) is 1-O-tert-butyl 2-O-ethyl 3-[1-[benzyl(formyl)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-[benzyl(formyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 3-[1-[benzyl(formyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate is CCOC(=O)c1c(C(C(=O)NC2CCCCC2)N(C=O)Cc2ccccc2)c2ccc(Cl)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 3-[1-[benzyl(formyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate?
The InChIKey is UGLMPLVVAHWBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O6/c1-5-41-30(39)28-26(24-17-16-22(33)18-25(24)36(28)31(40)42-32(2,3)4)27(29(38)34-23-14-10-7-11-15-23)35(20-37)19-21-12-8-6-9-13-21/h6,8-9,12-13,16-18,20,23,27H,5,7,10-11,14-15,19H2,1-4H3,(H,34,38).
What are the key properties of 1-O-tert-butyl 2-O-ethyl 3-[1-[benzyl(formyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 3-[1-[benzyl(formyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate has a molecular weight of 596.12 g/mol, XLogP of 6.40, 9 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-[benzyl(formyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate is sourced from PubChem (CID 87111300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).