[1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate

C22H31NO6 — CID 101139622

IUPAC[1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate
SMILESCCCCC(=O)OCC1(COC(=O)CCCC)C(=O)N(COC)c2ccccc21
InChIInChI=1S/C22H31NO6/c1-4-6-12-19(24)28-14-22(15-29-20(25)13-7-5-2)17-10-8-9-11-18(17)23(16-27-3)21(22)26/h8-11H,4-7,12-16H2,1-3H3
InChIKeyYAVZDJAHBQPSLP-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.34
Rot. Bonds12

About [1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate

[1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate (PubChem CID 101139622) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is [1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate.

Molecular Properties

Compound Name[1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate
PubChem CID101139622
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name[1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate
SMILESCCCCC(=O)OCC1(COC(=O)CCCC)C(=O)N(COC)c2ccccc21
InChIInChI=1S/C22H31NO6/c1-4-6-12-19(24)28-14-22(15-29-20(25)13-7-5-2)17-10-8-9-11-18(17)23(16-27-3)21(22)26/h8-11H,4-7,12-16H2,1-3H3
InChIKeyYAVZDJAHBQPSLP-UHFFFAOYSA-N
XLogP3.34
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one
CID 134530668
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
2-[1-(methoxymethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 22012972
1-[9-(methoxymethyl)fluoren-9-yl]pentan-1-one
CID 67497909
3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3609744
3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-butylpropanamide
CID 56862260
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
(3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one
CID 9177416
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
butyl 1-benzyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 144930300
5-amino-1-ethyl-3,3-bis(methoxymethyl)indol-2-one
CID 58811864

Frequently Asked Questions

What is the IUPAC name of [1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate?
The IUPAC name of [1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate (CID 101139622) is [1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate.
What is the SMILES notation for [1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate?
The canonical SMILES for [1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate is CCCCC(=O)OCC1(COC(=O)CCCC)C(=O)N(COC)c2ccccc21.
What is the InChIKey of [1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate?
The InChIKey is YAVZDJAHBQPSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO6/c1-4-6-12-19(24)28-14-22(15-29-20(25)13-7-5-2)17-10-8-9-11-18(17)23(16-27-3)21(22)26/h8-11H,4-7,12-16H2,1-3H3.
What are the key properties of [1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate?
[1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate has a molecular weight of 405.49 g/mol, XLogP of 3.34, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate is sourced from PubChem (CID 101139622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).