(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(1-methylindol-3-yl)propanoate

C18H23NO4 — CID 166669160

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(1-methylindol-3-yl)propanoate
SMILESCn1cc(CCC(=O)OCC2COC(C)(C)O2)c2ccccc21
InChIInChI=1S/C18H23NO4/c1-18(2)22-12-14(23-18)11-21-17(20)9-8-13-10-19(3)16-7-5-4-6-15(13)16/h4-7,10,14H,8-9,11-12H2,1-3H3
InChIKeyPKMVANBXOOBAPB-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.81
Rot. Bonds5

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(1-methylindol-3-yl)propanoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(1-methylindol-3-yl)propanoate (PubChem CID 166669160) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(1-methylindol-3-yl)propanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(1-methylindol-3-yl)propanoate
PubChem CID166669160
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(1-methylindol-3-yl)propanoate
SMILESCn1cc(CCC(=O)OCC2COC(C)(C)O2)c2ccccc21
InChIInChI=1S/C18H23NO4/c1-18(2)22-12-14(23-18)11-21-17(20)9-8-13-10-19(3)16-7-5-4-6-15(13)16/h4-7,10,14H,8-9,11-12H2,1-3H3
InChIKeyPKMVANBXOOBAPB-UHFFFAOYSA-N
XLogP2.81
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methyl-1H-indol-3-yl)propanoic acid
CID 344600
Ethyl 4-(1h-indol-3-yl)butanoate
CID 292652
Methyl 3-(1H-indol-3-yl)propanoate
CID 21711
alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid
CID 84128291
8-Methyl-3-(1-methyl-1H-indol-5-yl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
CID 9973664
2-[1-(2-Hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]acetic acid
CID 91938009
propan-2-yl (2R)-2-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride
CID 126482895
Acetic acid 4,5-diacetoxy-2-indol-1-yl-tetrahydro-pyran-3-yl ester
CID 655462
3-(3-((2-methyl-1,3-dioxolan-2-yl)methyl)-1H-indol-1-yl)propanenitrile
CID 657594
ethyl 3-cyano-3-(1-methyl-1H-indol-3-yl)propanoate
CID 663396
8-[3-(1-methyl-1H-indol-3-yl)propanoyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 3242843
3-(1-Ethyl-1H-indol-5-yl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
CID 44363343

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(1-methylindol-3-yl)propanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(1-methylindol-3-yl)propanoate (CID 166669160) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(1-methylindol-3-yl)propanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(1-methylindol-3-yl)propanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(1-methylindol-3-yl)propanoate is Cn1cc(CCC(=O)OCC2COC(C)(C)O2)c2ccccc21.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(1-methylindol-3-yl)propanoate?
The InChIKey is PKMVANBXOOBAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2)22-12-14(23-18)11-21-17(20)9-8-13-10-19(3)16-7-5-4-6-15(13)16/h4-7,10,14H,8-9,11-12H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(1-methylindol-3-yl)propanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(1-methylindol-3-yl)propanoate has a molecular weight of 317.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(1-methylindol-3-yl)propanoate is sourced from PubChem (CID 166669160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).