1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate

C16H18ClNO4 — CID 177063934

IUPAC1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate
SMILESCOC(=O)c1cc2c(Cl)cc(C)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H18ClNO4/c1-9-6-11(17)10-8-13(14(19)21-5)18(12(10)7-9)15(20)22-16(2,3)4/h6-8H,1-5H3
InChIKeyULEJHQAVOLTUKW-UHFFFAOYSA-N
MW323.78 g/mol
LogP4.17
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate (PubChem CID 177063934) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate
PubChem CID177063934
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate
SMILESCOC(=O)c1cc2c(Cl)cc(C)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H18ClNO4/c1-9-6-11(17)10-8-13(14(19)21-5)18(12(10)7-9)15(20)22-16(2,3)4/h6-8H,1-5H3
InChIKeyULEJHQAVOLTUKW-UHFFFAOYSA-N
XLogP4.17
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate
CID 158259470
1-O-tert-butyl 2-O-methyl 4-fluoro-6-methyl-2,3-dihydroindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate
CID 158259469
1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate
CID 146349354
[2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid
CID 175220618
1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate
CID 129244554
1-O-tert-butyl 2-O-methyl 5-methyl-4-oxo-5,6-dihydrocyclopenta[b]pyrrole-1,2-dicarboxylate
CID 59180072
1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate
CID 169372969
1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate
CID 58941047
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 125449025
tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate
CID 139840186
4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate
CID 134943290
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate (CID 177063934) is 1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate is COC(=O)c1cc2c(Cl)cc(C)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate?
The InChIKey is ULEJHQAVOLTUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-9-6-11(17)10-8-13(14(19)21-5)18(12(10)7-9)15(20)22-16(2,3)4/h6-8H,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate has a molecular weight of 323.78 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate is sourced from PubChem (CID 177063934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).