1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate

C16H19NO5 — CID 177415354

IUPAC1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
SMILESCOC(=O)c1c(CO)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO5/c1-16(2,3)22-15(20)17-12-8-6-5-7-10(12)11(9-18)13(17)14(19)21-4/h5-8,18H,9H2,1-4H3
InChIKeyHLCZZCKEPDAVIG-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.70
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate (PubChem CID 177415354) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
PubChem CID177415354
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
SMILESCOC(=O)c1c(CO)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO5/c1-16(2,3)22-15(20)17-12-8-6-5-7-10(12)11(9-18)13(17)14(19)21-4/h5-8,18H,9H2,1-4H3
InChIKeyHLCZZCKEPDAVIG-UHFFFAOYSA-N
XLogP2.70
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate
CID 118368388
1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate
CID 59409118
9-O-tert-butyl 4-O-methyl carbazole-4,9-dicarboxylate
CID 132516778
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate
CID 146349354
tert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate
CID 118211661
1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate
CID 171805338
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate
CID 139203365

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate (CID 177415354) is 1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate is COC(=O)c1c(CO)c2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate?
The InChIKey is HLCZZCKEPDAVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-16(2,3)22-15(20)17-12-8-6-5-7-10(12)11(9-18)13(17)14(19)21-4/h5-8,18H,9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate has a molecular weight of 305.33 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate is sourced from PubChem (CID 177415354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).