cyclopropylmethyl 3-amino-2-(6-methyl-1H-indol-3-yl)-3-oxopropanoate

C16H18N2O3 — CID 67394250

IUPACcyclopropylmethyl 3-amino-2-(6-methyl-1H-indol-3-yl)-3-oxopropanoate
SMILESCc1ccc2c(C(C(N)=O)C(=O)OCC3CC3)c[nH]c2c1
InChIInChI=1S/C16H18N2O3/c1-9-2-5-11-12(7-18-13(11)6-9)14(15(17)19)16(20)21-8-10-3-4-10/h2,5-7,10,14,18H,3-4,8H2,1H3,(H2,17,19)
InChIKeySQSGNOZUIOCDKQ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.00
Rot. Bonds5

About cyclopropylmethyl 3-amino-2-(6-methyl-1H-indol-3-yl)-3-oxopropanoate

cyclopropylmethyl 3-amino-2-(6-methyl-1H-indol-3-yl)-3-oxopropanoate (PubChem CID 67394250) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is cyclopropylmethyl 3-amino-2-(6-methyl-1H-indol-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Namecyclopropylmethyl 3-amino-2-(6-methyl-1H-indol-3-yl)-3-oxopropanoate
PubChem CID67394250
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namecyclopropylmethyl 3-amino-2-(6-methyl-1H-indol-3-yl)-3-oxopropanoate
SMILESCc1ccc2c(C(C(N)=O)C(=O)OCC3CC3)c[nH]c2c1
InChIInChI=1S/C16H18N2O3/c1-9-2-5-11-12(7-18-13(11)6-9)14(15(17)19)16(20)21-8-10-3-4-10/h2,5-7,10,14,18H,3-4,8H2,1H3,(H2,17,19)
InChIKeySQSGNOZUIOCDKQ-UHFFFAOYSA-N
XLogP2.00
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
2-hydroxy-2-(6-methyl-1H-indol-3-yl)acetic acid
CID 131561654
(1S)-1-(6-methyl-1H-indol-3-yl)ethanamine
CID 82759015
(1S)-1-(6-methyl-1H-indol-3-yl)propan-1-ol
CID 82758444
(1R)-1-(6-methyl-1H-indol-3-yl)propan-1-ol
CID 82758344
2-cycloheptyl-1-(6-methyl-1H-indol-3-yl)ethanone
CID 114457331
1-[4-[(6-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone
CID 146409555
ethyl 2-(6-methyl-1H-indol-3-yl)-2-oxoacetate
CID 55017679
(3R)-3-(6-methyl-1H-indol-3-yl)-1-phenylbutan-1-one
CID 71519294
ethyl 2-amino-2-(5-methyl-1H-indol-3-yl)acetate;hydrochloride
CID 78166336
methyl 2-(6-methyl-1H-indol-3-yl)acetate
CID 58828790
cyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate
CID 67394808

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 3-amino-2-(6-methyl-1H-indol-3-yl)-3-oxopropanoate?
The IUPAC name of cyclopropylmethyl 3-amino-2-(6-methyl-1H-indol-3-yl)-3-oxopropanoate (CID 67394250) is cyclopropylmethyl 3-amino-2-(6-methyl-1H-indol-3-yl)-3-oxopropanoate.
What is the SMILES notation for cyclopropylmethyl 3-amino-2-(6-methyl-1H-indol-3-yl)-3-oxopropanoate?
The canonical SMILES for cyclopropylmethyl 3-amino-2-(6-methyl-1H-indol-3-yl)-3-oxopropanoate is Cc1ccc2c(C(C(N)=O)C(=O)OCC3CC3)c[nH]c2c1.
What is the InChIKey of cyclopropylmethyl 3-amino-2-(6-methyl-1H-indol-3-yl)-3-oxopropanoate?
The InChIKey is SQSGNOZUIOCDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-9-2-5-11-12(7-18-13(11)6-9)14(15(17)19)16(20)21-8-10-3-4-10/h2,5-7,10,14,18H,3-4,8H2,1H3,(H2,17,19).
What are the key properties of cyclopropylmethyl 3-amino-2-(6-methyl-1H-indol-3-yl)-3-oxopropanoate?
cyclopropylmethyl 3-amino-2-(6-methyl-1H-indol-3-yl)-3-oxopropanoate has a molecular weight of 286.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 3-amino-2-(6-methyl-1H-indol-3-yl)-3-oxopropanoate is sourced from PubChem (CID 67394250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).