1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate

C18H22N2O6 — CID 171805338

IUPAC1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate
SMILESCCOC(=O)c1c(N)c2cc(C(=O)OC)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22N2O6/c1-6-25-16(22)14-13(19)11-9-10(15(21)24-5)7-8-12(11)20(14)17(23)26-18(2,3)4/h7-9H,6,19H2,1-5H3
InChIKeyCXJYKERUFQGTPW-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.97
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate

1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate (PubChem CID 171805338) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate
PubChem CID171805338
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate
SMILESCCOC(=O)c1c(N)c2cc(C(=O)OC)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22N2O6/c1-6-25-16(22)14-13(19)11-9-10(15(21)24-5)7-8-12(11)20(14)17(23)26-18(2,3)4/h7-9H,6,19H2,1-5H3
InChIKeyCXJYKERUFQGTPW-UHFFFAOYSA-N
XLogP2.97
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate
CID 59409118
1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride
CID 18526246
1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
CID 177415354
1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate
CID 58941047
1-O-tert-butyl 5-O-methyl 3-(fluorooxymethylamino)indazole-1,5-dicarboxylate
CID 138644315
7-O-tert-butyl 5-O-ethyl benzo[c]carbazole-5,7-dicarboxylate
CID 122233617
methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate
CID 118322422
5-O-tert-butyl 7-O-methyl 4-oxoimidazo[1,5-a]quinoxaline-5,7-dicarboxylate
CID 70246004
ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate
CID 19084979
1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate
CID 162068541
1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
CID 7127827

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate (CID 171805338) is 1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate is CCOC(=O)c1c(N)c2cc(C(=O)OC)ccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate?
The InChIKey is CXJYKERUFQGTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-6-25-16(22)14-13(19)11-9-10(15(21)24-5)7-8-12(11)20(14)17(23)26-18(2,3)4/h7-9H,6,19H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate?
1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate has a molecular weight of 362.38 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate is sourced from PubChem (CID 171805338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).