pentadecyl 4-chloro-3-[[3-[5-(dimethylcarbamoylamino)-2-(4-methoxyphenyl)-1-methylindol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]benzoate

C48H61ClN6O8 — CID 20648354

IUPACpentadecyl 4-chloro-3-[[3-[5-(dimethylcarbamoylamino)-2-(4-methoxyphenyl)-1-methylindol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]benzoate
SMILESCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2c(-c3ccc(OC)cc3)n(C)c3ccc(NC(=O)N(C)C)cc23)N2C(=O)CN(C)C2=O)c1
InChIInChI=1S/C48H61ClN6O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-28-63-46(59)33-22-26-37(49)38(29-33)51-45(58)43(55-40(56)31-53(4)48(55)61)44(57)41-36-30-34(50-47(60)52(2)3)23-27-39(36)54(5)42(41)32-20-24-35(62-6)25-21-32/h20-27,29-30,43H,7-19,28,31H2,1-6H3,(H,50,60)(H,51,58)
InChIKeyHNHOKHXCQSQZJX-UHFFFAOYSA-N
MW885.50 g/mol
LogP9.93
Rot. Bonds23

About pentadecyl 4-chloro-3-[[3-[5-(dimethylcarbamoylamino)-2-(4-methoxyphenyl)-1-methylindol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]benzoate

pentadecyl 4-chloro-3-[[3-[5-(dimethylcarbamoylamino)-2-(4-methoxyphenyl)-1-methylindol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]benzoate (PubChem CID 20648354) has the molecular formula C48H61ClN6O8 and a molecular weight of 885.50 g/mol. Its IUPAC name is pentadecyl 4-chloro-3-[[3-[5-(dimethylcarbamoylamino)-2-(4-methoxyphenyl)-1-methylindol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namepentadecyl 4-chloro-3-[[3-[5-(dimethylcarbamoylamino)-2-(4-methoxyphenyl)-1-methylindol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]benzoate
PubChem CID20648354
Molecular FormulaC48H61ClN6O8
Molecular Weight885.50 g/mol
Exact Mass884.42
IUPAC Namepentadecyl 4-chloro-3-[[3-[5-(dimethylcarbamoylamino)-2-(4-methoxyphenyl)-1-methylindol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]benzoate
SMILESCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2c(-c3ccc(OC)cc3)n(C)c3ccc(NC(=O)N(C)C)cc23)N2C(=O)CN(C)C2=O)c1
InChIInChI=1S/C48H61ClN6O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-28-63-46(59)33-22-26-37(49)38(29-33)51-45(58)43(55-40(56)31-53(4)48(55)61)44(57)41-36-30-34(50-47(60)52(2)3)23-27-39(36)54(5)42(41)32-20-24-35(62-6)25-21-32/h20-27,29-30,43H,7-19,28,31H2,1-6H3,(H,50,60)(H,51,58)
InChIKeyHNHOKHXCQSQZJX-UHFFFAOYSA-N
XLogP9.93
TPSA159.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.50
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate
CID 59903027
dodecyl 4-chloro-3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(2,5-dimethylfuran-3-yl)-3-oxopropanoyl]amino]benzoate
CID 20820958
dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate
CID 20682055
hexadecyl 4-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate
CID 20820973
tetradecyl 5-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]-2,4-dichlorobenzoate
CID 23380031
icosyl 4-methoxybenzoate
CID 71438594
hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate
CID 56978621
N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(2-oxochromen-4-yl)propanoyl]amino]-4-chlorophenyl]octadecanamide
CID 20821043
pentyl 3-[2-[(2-chloro-5-dodecoxycarbonylphenyl)carbamoyl]-3-(1-ethylcyclopropyl)-3-oxopropyl]-2-methylimidazo[4,5-b]pyridine-7-carboxylate
CID 59929369
hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
CID 22967892
N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
CID 70451741
tetradecyl 4-chloro-3-formamidobenzoate
CID 19734149

Frequently Asked Questions

What is the IUPAC name of pentadecyl 4-chloro-3-[[3-[5-(dimethylcarbamoylamino)-2-(4-methoxyphenyl)-1-methylindol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of pentadecyl 4-chloro-3-[[3-[5-(dimethylcarbamoylamino)-2-(4-methoxyphenyl)-1-methylindol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]benzoate (CID 20648354) is pentadecyl 4-chloro-3-[[3-[5-(dimethylcarbamoylamino)-2-(4-methoxyphenyl)-1-methylindol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for pentadecyl 4-chloro-3-[[3-[5-(dimethylcarbamoylamino)-2-(4-methoxyphenyl)-1-methylindol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for pentadecyl 4-chloro-3-[[3-[5-(dimethylcarbamoylamino)-2-(4-methoxyphenyl)-1-methylindol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]benzoate is CCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2c(-c3ccc(OC)cc3)n(C)c3ccc(NC(=O)N(C)C)cc23)N2C(=O)CN(C)C2=O)c1.
What is the InChIKey of pentadecyl 4-chloro-3-[[3-[5-(dimethylcarbamoylamino)-2-(4-methoxyphenyl)-1-methylindol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]benzoate?
The InChIKey is HNHOKHXCQSQZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61ClN6O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-28-63-46(59)33-22-26-37(49)38(29-33)51-45(58)43(55-40(56)31-53(4)48(55)61)44(57)41-36-30-34(50-47(60)52(2)3)23-27-39(36)54(5)42(41)32-20-24-35(62-6)25-21-32/h20-27,29-30,43H,7-19,28,31H2,1-6H3,(H,50,60)(H,51,58).
What are the key properties of pentadecyl 4-chloro-3-[[3-[5-(dimethylcarbamoylamino)-2-(4-methoxyphenyl)-1-methylindol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]benzoate?
pentadecyl 4-chloro-3-[[3-[5-(dimethylcarbamoylamino)-2-(4-methoxyphenyl)-1-methylindol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]benzoate has a molecular weight of 885.50 g/mol, XLogP of 9.93, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 4-chloro-3-[[3-[5-(dimethylcarbamoylamino)-2-(4-methoxyphenyl)-1-methylindol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 20648354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).