(1-acetyloxy-3-octadecanoyloxypropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone

C56H79BrClN3O8 — CID 88752214

IUPAC(1-acetyloxy-3-octadecanoyloxypropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(=O)c1cc(Br)c(N)c(CN(CC)C2CCCCC2)c1.COc1ccc2c(c1)cc(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C39H65BrN2O6.C17H14ClNO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-37(44)47-30-35(29-46-31(3)43)48-39(45)32-26-33(38(41)36(40)27-32)28-42(5-2)34-23-20-19-21-24-34;1-11-9-13-10-15(21-2)7-8-16(13)19(11)17(20)12-3-5-14(18)6-4-12/h26-27,34-35H,4-25,28-30,41H2,1-3H3;3-10H,1-2H3
InChIKeyAEJCKTWYJBTLAS-UHFFFAOYSA-N
MW1037.62 g/mol
LogP14.38
Rot. Bonds28

About (1-acetyloxy-3-octadecanoyloxypropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone

(1-acetyloxy-3-octadecanoyloxypropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone (PubChem CID 88752214) has the molecular formula C56H79BrClN3O8 and a molecular weight of 1037.62 g/mol. Its IUPAC name is (1-acetyloxy-3-octadecanoyloxypropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone.

Molecular Properties

Compound Name(1-acetyloxy-3-octadecanoyloxypropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
PubChem CID88752214
Molecular FormulaC56H79BrClN3O8
Molecular Weight1037.62 g/mol
Exact Mass1035.47
IUPAC Name(1-acetyloxy-3-octadecanoyloxypropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(=O)c1cc(Br)c(N)c(CN(CC)C2CCCCC2)c1.COc1ccc2c(c1)cc(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C39H65BrN2O6.C17H14ClNO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-37(44)47-30-35(29-46-31(3)43)48-39(45)32-26-33(38(41)36(40)27-32)28-42(5-2)34-23-20-19-21-24-34;1-11-9-13-10-15(21-2)7-8-16(13)19(11)17(20)12-3-5-14(18)6-4-12/h26-27,34-35H,4-25,28-30,41H2,1-3H3;3-10H,1-2H3
InChIKeyAEJCKTWYJBTLAS-UHFFFAOYSA-N
XLogP14.38
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.62
LogP ≤ 514.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(1-acetyloxy-3-chloropropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
CID 70548820
(2-acetyloxy-1-phenylethyl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
CID 20516078
2-(2-acetyloxyethylamino)ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
CID 20516231
2-acetyloxyethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
CID 20516163
[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate
CID 12592794
5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516020
2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 4-amino-3-bromo-5-[(cyclohexylmethylamino)methyl]benzoate
CID 54109281
sodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 23695093
2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 20516493
[2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate
CID 14747063
4-amino-3-bromo-N-(4-chlorobutyl)-5-[[cyclohexyl(ethyl)amino]methyl]benzamide
CID 54551406
4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70548216

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-octadecanoyloxypropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone?
The IUPAC name of (1-acetyloxy-3-octadecanoyloxypropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone (CID 88752214) is (1-acetyloxy-3-octadecanoyloxypropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone.
What is the SMILES notation for (1-acetyloxy-3-octadecanoyloxypropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone?
The canonical SMILES for (1-acetyloxy-3-octadecanoyloxypropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(=O)c1cc(Br)c(N)c(CN(CC)C2CCCCC2)c1.COc1ccc2c(c1)cc(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (1-acetyloxy-3-octadecanoyloxypropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone?
The InChIKey is AEJCKTWYJBTLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65BrN2O6.C17H14ClNO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-37(44)47-30-35(29-46-31(3)43)48-39(45)32-26-33(38(41)36(40)27-32)28-42(5-2)34-23-20-19-21-24-34;1-11-9-13-10-15(21-2)7-8-16(13)19(11)17(20)12-3-5-14(18)6-4-12/h26-27,34-35H,4-25,28-30,41H2,1-3H3;3-10H,1-2H3.
What are the key properties of (1-acetyloxy-3-octadecanoyloxypropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone?
(1-acetyloxy-3-octadecanoyloxypropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone has a molecular weight of 1037.62 g/mol, XLogP of 14.38, 28 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-octadecanoyloxypropan-2-yl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone is sourced from PubChem (CID 88752214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).