[(4S)-9-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C40H49BClNO7 — CID 154585616

IUPAC[(4S)-9-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OCCC[C@H](CCCCCOc1ccccc1)B1OC(C)(C)C(C)(C)O1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C40H49BClNO7/c1-28-34(35-26-33(46-6)22-23-36(35)43(28)38(45)29-18-20-31(42)21-19-29)27-37(44)48-25-13-15-30(41-49-39(2,3)40(4,5)50-41)14-9-8-12-24-47-32-16-10-7-11-17-32/h7,10-11,16-23,26,30H,8-9,12-15,24-25,27H2,1-6H3/t30-/m0/s1
InChIKeyWPJCCQOTULCXHT-PMERELPUSA-N
MW702.10 g/mol
LogP9.27
Rot. Bonds16

About [(4S)-9-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

[(4S)-9-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 154585616) has the molecular formula C40H49BClNO7 and a molecular weight of 702.10 g/mol. Its IUPAC name is [(4S)-9-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name[(4S)-9-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID154585616
Molecular FormulaC40H49BClNO7
Molecular Weight702.10 g/mol
Exact Mass701.33
IUPAC Name[(4S)-9-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OCCC[C@H](CCCCCOc1ccccc1)B1OC(C)(C)C(C)(C)O1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C40H49BClNO7/c1-28-34(35-26-33(46-6)22-23-36(35)43(28)38(45)29-18-20-31(42)21-19-29)27-37(44)48-25-13-15-30(41-49-39(2,3)40(4,5)50-41)14-9-8-12-24-47-32-16-10-7-11-17-32/h7,10-11,16-23,26,30H,8-9,12-15,24-25,27H2,1-6H3/t30-/m0/s1
InChIKeyWPJCCQOTULCXHT-PMERELPUSA-N
XLogP9.27
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.10
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4S)-9-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate 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

(2S)-3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-phenylpropanoic acid
CID 12606305
2-(dimethylamino)ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658356
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
(2-amino-2-oxo-1-phenylethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 16596434
2-piperidin-1-ylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658359
2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate
CID 177454612
zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate
CID 11848042
ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217476
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 44713687
4-hydroxybutan-2-yl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 129318639
2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11395329
benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217475

Frequently Asked Questions

What is the IUPAC name of [(4S)-9-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of [(4S)-9-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 154585616) is [(4S)-9-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for [(4S)-9-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for [(4S)-9-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OCCC[C@H](CCCCCOc1ccccc1)B1OC(C)(C)C(C)(C)O1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(4S)-9-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is WPJCCQOTULCXHT-PMERELPUSA-N. The full InChI is InChI=1S/C40H49BClNO7/c1-28-34(35-26-33(46-6)22-23-36(35)43(28)38(45)29-18-20-31(42)21-19-29)27-37(44)48-25-13-15-30(41-49-39(2,3)40(4,5)50-41)14-9-8-12-24-47-32-16-10-7-11-17-32/h7,10-11,16-23,26,30H,8-9,12-15,24-25,27H2,1-6H3/t30-/m0/s1.
What are the key properties of [(4S)-9-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
[(4S)-9-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 702.10 g/mol, XLogP of 9.27, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-9-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 154585616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).