[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate

C54H82ClNO8 — CID 12592794

IUPAC[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIInChI=1S/C54H82ClNO8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-51(57)62-41-47(42-63-52(58)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)64-53(59)40-48-43(3)56(50-38-37-46(61-4)39-49(48)50)54(60)44-33-35-45(55)36-34-44/h33-39,47H,5-32,40-42H2,1-4H3
InChIKeyCFFJTBDPXWNOGC-UHFFFAOYSA-N
MW908.70 g/mol
LogP14.80
Rot. Bonds37

About [2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate

[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 12592794) has the molecular formula C54H82ClNO8 and a molecular weight of 908.70 g/mol. Its IUPAC name is [2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate
PubChem CID12592794
Molecular FormulaC54H82ClNO8
Molecular Weight908.70 g/mol
Exact Mass907.57
IUPAC Name[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIInChI=1S/C54H82ClNO8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-51(57)62-41-47(42-63-52(58)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)64-53(59)40-48-43(3)56(50-38-37-46(61-4)39-49(48)50)54(60)44-33-35-45(55)36-34-44/h33-39,47H,5-32,40-42H2,1-4H3
InChIKeyCFFJTBDPXWNOGC-UHFFFAOYSA-N
XLogP14.80
TPSA110.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.70
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxybutan-2-yl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 129318639
[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 70549059
(2-amino-2-oxo-1-phenylethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 16596434
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
1-[4-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 140580334
ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217476
2-(dimethylamino)ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658356
zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate
CID 11848042
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994
S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate
CID 22765709
azane;bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);platinum(4+);dichloride
CID 86298531
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 44713687

Frequently Asked Questions

What is the IUPAC name of [2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate (CID 12592794) is [2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12.
What is the InChIKey of [2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is CFFJTBDPXWNOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H82ClNO8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-51(57)62-41-47(42-63-52(58)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)64-53(59)40-48-43(3)56(50-38-37-46(61-4)39-49(48)50)54(60)44-33-35-45(55)36-34-44/h33-39,47H,5-32,40-42H2,1-4H3.
What are the key properties of [2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate?
[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 908.70 g/mol, XLogP of 14.80, 37 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 12592794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).