acetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate

C16H21NO5 — CID 18914660

IUPACacetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate
SMILESCC(=O)O.Cc1cc2cc(O)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C14H17NO3.C2H4O2/c1-9-7-10-8-11(16)5-6-12(10)15(9)13(17)18-14(2,3)4;1-2(3)4/h5-8,16H,1-4H3;1H3,(H,3,4)
InChIKeyNKCJDHJAGUTGKL-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.53
Rot. Bonds

About acetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate

acetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate (PubChem CID 18914660) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is acetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate.

Molecular Properties

Compound Nameacetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate
PubChem CID18914660
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameacetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate
SMILESCC(=O)O.Cc1cc2cc(O)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C14H17NO3.C2H4O2/c1-9-7-10-8-11(16)5-6-12(10)15(9)13(17)18-14(2,3)4;1-2(3)4/h5-8,16H,1-4H3;1H3,(H,3,4)
InChIKeyNKCJDHJAGUTGKL-UHFFFAOYSA-N
XLogP3.53
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate
CID 54415923
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321
tert-butyl 5-cyano-2-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 163854248
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 5-hydroxy-2-(3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
CID 16666753
tert-butyl 2-chloro-5-fluoroindole-1-carboxylate
CID 125116334
tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624
tert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate
CID 167477309
tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate
CID 146349300
tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate
CID 23441269

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate?
The IUPAC name of acetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate (CID 18914660) is acetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate.
What is the SMILES notation for acetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate?
The canonical SMILES for acetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate is CC(=O)O.Cc1cc2cc(O)ccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of acetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate?
The InChIKey is NKCJDHJAGUTGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3.C2H4O2/c1-9-7-10-8-11(16)5-6-12(10)15(9)13(17)18-14(2,3)4;1-2(3)4/h5-8,16H,1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate?
acetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.53, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate is sourced from PubChem (CID 18914660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).