tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate

C16H18ClNO3 — CID 91475479

IUPACtert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate
SMILESCn1c(C(=O)CC(=O)OC(C)(C)C)cc2cc(Cl)ccc21
InChIInChI=1S/C16H18ClNO3/c1-16(2,3)21-15(20)9-14(19)13-8-10-7-11(17)5-6-12(10)18(13)4/h5-8H,9H2,1-4H3
InChIKeyLNSKGMGZEYCCLN-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate

tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate (PubChem CID 91475479) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate
PubChem CID91475479
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Nametert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate
SMILESCn1c(C(=O)CC(=O)OC(C)(C)C)cc2cc(Cl)ccc21
InChIInChI=1S/C16H18ClNO3/c1-16(2,3)21-15(20)9-14(19)13-8-10-7-11(17)5-6-12(10)18(13)4/h5-8H,9H2,1-4H3
InChIKeyLNSKGMGZEYCCLN-UHFFFAOYSA-N
XLogP3.75
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 5-chloro-1-methylindole-2-carboxylate
CID 4777715
1-(5-chloro-1-methylindol-2-yl)ethanone;ethane
CID 145281717
2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate
CID 68508263
tert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate
CID 91011145
methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate
CID 166342088
5-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide
CID 15290298
tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
CID 170561081
azetidin-1-yl-(5-chloro-1-methylindol-2-yl)methanone
CID 141372490
6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 129268980
methyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate
CID 71283567
5-chloro-2-(ethylsulfonylmethyl)-1-methylindole
CID 117176679
5-chloro-N,1-dimethylindole-2-carboxamide;1-(5-chloro-1-methylindol-2-yl)-N-methylmethanamine;ethyl 5-chloro-1-methylindole-2-carboxylate;methane
CID 161431014

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate (CID 91475479) is tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate is Cn1c(C(=O)CC(=O)OC(C)(C)C)cc2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate?
The InChIKey is LNSKGMGZEYCCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-16(2,3)21-15(20)9-14(19)13-8-10-7-11(17)5-6-12(10)18(13)4/h5-8H,9H2,1-4H3.
What are the key properties of tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate?
tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate has a molecular weight of 307.78 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate is sourced from PubChem (CID 91475479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).