1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate

C19H23NO4 — CID 146349354

IUPAC1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate
SMILESCOC(=O)c1cc2c(C=C(C)C)cccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23NO4/c1-12(2)10-13-8-7-9-15-14(13)11-16(17(21)23-6)20(15)18(22)24-19(3,4)5/h7-11H,1-6H3
InChIKeyVXKJWAQWTVOJMP-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.63
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate (PubChem CID 146349354) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate
PubChem CID146349354
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate
SMILESCOC(=O)c1cc2c(C=C(C)C)cccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23NO4/c1-12(2)10-13-8-7-9-15-14(13)11-16(17(21)23-6)20(15)18(22)24-19(3,4)5/h7-11H,1-6H3
InChIKeyVXKJWAQWTVOJMP-UHFFFAOYSA-N
XLogP4.63
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 125449025
1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate
CID 58941047
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 125452113
1-O-tert-butyl 2-O-methyl 4-fluoro-6-methylindole-1,2-dicarboxylate
CID 158259470
9-O-tert-butyl 4-O-methyl carbazole-4,9-dicarboxylate
CID 132516778
1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate
CID 177063934
1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
CID 177415354
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
[2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid
CID 175220618
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate
CID 118368388
2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate
CID 59052066

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate (CID 146349354) is 1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate is COC(=O)c1cc2c(C=C(C)C)cccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate?
The InChIKey is VXKJWAQWTVOJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12(2)10-13-8-7-9-15-14(13)11-16(17(21)23-6)20(15)18(22)24-19(3,4)5/h7-11H,1-6H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate has a molecular weight of 329.40 g/mol, XLogP of 4.63, 2 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-(2-methylprop-1-enyl)indole-1,2-dicarboxylate is sourced from PubChem (CID 146349354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).