1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane

C26H31ClN2O4 — CID 178117310

IUPAC1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane
SMILESCC.CC.COC(=O)c1ccc2c(-c3cccc(C#N)c3)cn(C(=O)OC(C)(C)C)c2c1Cl
InChIInChI=1S/C22H19ClN2O4.2C2H6/c1-22(2,3)29-21(27)25-12-17(14-7-5-6-13(10-14)11-24)15-8-9-16(20(26)28-4)18(23)19(15)25;2*1-2/h5-10,12H,1-4H3;2*1-2H3
InChIKeyBHGKXYIWXPOOFS-UHFFFAOYSA-N
MW471.00 g/mol
LogP7.46
Rot. Bonds2

About 1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane

1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane (PubChem CID 178117310) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane
PubChem CID178117310
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane
SMILESCC.CC.COC(=O)c1ccc2c(-c3cccc(C#N)c3)cn(C(=O)OC(C)(C)C)c2c1Cl
InChIInChI=1S/C22H19ClN2O4.2C2H6/c1-22(2,3)29-21(27)25-12-17(14-7-5-6-13(10-14)11-24)15-8-9-16(20(26)28-4)18(23)19(15)25;2*1-2/h5-10,12H,1-4H3;2*1-2H3
InChIKeyBHGKXYIWXPOOFS-UHFFFAOYSA-N
XLogP7.46
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane with MolForge

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Related Compounds

ethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate
CID 178117293
tert-butyl 3-chloro-6-cyanoindole-1-carboxylate
CID 119081590
3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid
CID 139798609
1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate
CID 59497618
tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
CID 150096513
tert-butyl 5-cyano-3-ethylindole-1-carboxylate
CID 123592216
methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate
CID 79073335
tert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate
CID 89082829
methyl 2-chloro-5-cyanobenzoate
CID 16659388
CID 167467608
CID 167467608
tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate
CID 169496927
1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate
CID 91756313

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane?
The IUPAC name of 1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane (CID 178117310) is 1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane is CC.CC.COC(=O)c1ccc2c(-c3cccc(C#N)c3)cn(C(=O)OC(C)(C)C)c2c1Cl.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane?
The InChIKey is BHGKXYIWXPOOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4.2C2H6/c1-22(2,3)29-21(27)25-12-17(14-7-5-6-13(10-14)11-24)15-8-9-16(20(26)28-4)18(23)19(15)25;2*1-2/h5-10,12H,1-4H3;2*1-2H3.
What are the key properties of 1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane?
1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane has a molecular weight of 471.00 g/mol, XLogP of 7.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-methyl 7-chloro-3-(3-cyanophenyl)indole-1,6-dicarboxylate;ethane is sourced from PubChem (CID 178117310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).