methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate

C14H17NO3 — CID 82350338

IUPACmethyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate
SMILESCOC(=O)CCCc1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C14H17NO3/c1-15-12-7-6-10(4-3-5-14(17)18-2)8-11(12)9-13(15)16/h6-8H,3-5,9H2,1-2H3
InChIKeyMDVRCCDJUYORAI-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.70
Rot. Bonds4

About methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate

methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate (PubChem CID 82350338) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate
PubChem CID82350338
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate
SMILESCOC(=O)CCCc1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C14H17NO3/c1-15-12-7-6-10(4-3-5-14(17)18-2)8-11(12)9-13(15)16/h6-8H,3-5,9H2,1-2H3
InChIKeyMDVRCCDJUYORAI-UHFFFAOYSA-N
XLogP1.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-5-(3-oxobutyl)-3H-indol-2-one
CID 82471813
N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide
CID 115193913
N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl chloride
CID 115194905
methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate
CID 115233425
4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile
CID 82471108
methyl 4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]-4-oxobutanoate
CID 110777123
2-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethylamino]-2-oxoacetic acid
CID 115141454
2-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethylamino]acetamide
CID 115260099
N-(cyanomethyl)-2-(1-methyl-2-oxo-3H-indol-5-yl)acetamide
CID 82477992
N-[(1-methyl-2-oxo-3H-indol-5-yl)methyl]carbamoyl bromide
CID 115193579
1-methyl-5-[2-(propan-2-ylamino)ethyl]-3H-indol-2-one
CID 82475334
5-[(methoxymethylamino)methyl]-1-methyl-3H-indol-2-one
CID 115258520

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate?
The IUPAC name of methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate (CID 82350338) is methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate.
What is the SMILES notation for methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate?
The canonical SMILES for methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate is COC(=O)CCCc1ccc2c(c1)CC(=O)N2C.
What is the InChIKey of methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate?
The InChIKey is MDVRCCDJUYORAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-15-12-7-6-10(4-3-5-14(17)18-2)8-11(12)9-13(15)16/h6-8H,3-5,9H2,1-2H3.
What are the key properties of methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate?
methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate has a molecular weight of 247.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate is sourced from PubChem (CID 82350338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).