tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate

C16H19NO4 — CID 116662664

IUPACtert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate
SMILESCc1cccc2c1N(CCC(=O)OC(C)(C)C)C(=O)C2=O
InChIInChI=1S/C16H19NO4/c1-10-6-5-7-11-13(10)17(15(20)14(11)19)9-8-12(18)21-16(2,3)4/h5-7H,8-9H2,1-4H3
InChIKeyKJIKVUAPKFBJNJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.26
Rot. Bonds3

About tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate

tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate (PubChem CID 116662664) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate
PubChem CID116662664
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nametert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate
SMILESCc1cccc2c1N(CCC(=O)OC(C)(C)C)C(=O)C2=O
InChIInChI=1S/C16H19NO4/c1-10-6-5-7-11-13(10)17(15(20)14(11)19)9-8-12(18)21-16(2,3)4/h5-7H,8-9H2,1-4H3
InChIKeyKJIKVUAPKFBJNJ-UHFFFAOYSA-N
XLogP2.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate
CID 61146876
3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 61146875
4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid
CID 61147180
1-(6-hydroxyhexyl)-7-methylindole-2,3-dione
CID 107704083
1-(2-methoxyethyl)-7-methylindole-2,3-dione
CID 61146079
1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione
CID 61387866
1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione
CID 18803297
tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate
CID 176986802
1-(3-aminopropyl)-7-methylindole-2,3-dione
CID 84622799
7-methyl-1-(2-oxobutyl)indole-2,3-dione
CID 62039974
1-[3-(2-methoxyethoxy)propyl]-7-methylindole-2,3-dione
CID 103410222
5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile
CID 54965736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate (CID 116662664) is tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate is Cc1cccc2c1N(CCC(=O)OC(C)(C)C)C(=O)C2=O.
What is the InChIKey of tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate?
The InChIKey is KJIKVUAPKFBJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10-6-5-7-11-13(10)17(15(20)14(11)19)9-8-12(18)21-16(2,3)4/h5-7H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate?
tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate has a molecular weight of 289.33 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate is sourced from PubChem (CID 116662664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).