[4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C33H34ClNO7 — CID 46191710

IUPAC[4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OCc1ccc(OC(=O)OCCC(C)(C)C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H34ClNO7/c1-21-27(28-18-26(39-5)14-15-29(28)35(21)31(37)23-8-10-24(34)11-9-23)19-30(36)41-20-22-6-12-25(13-7-22)42-32(38)40-17-16-33(2,3)4/h6-15,18H,16-17,19-20H2,1-5H3
InChIKeyDHVSCTXXPREERV-UHFFFAOYSA-N
MW592.09 g/mol
LogP7.54
Rot. Bonds9

About [4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

[4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 46191710) has the molecular formula C33H34ClNO7 and a molecular weight of 592.09 g/mol. Its IUPAC name is [4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name[4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID46191710
Molecular FormulaC33H34ClNO7
Molecular Weight592.09 g/mol
Exact Mass591.20
IUPAC Name[4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OCc1ccc(OC(=O)OCCC(C)(C)C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H34ClNO7/c1-21-27(28-18-26(39-5)14-15-29(28)35(21)31(37)23-8-10-24(34)11-9-23)19-30(36)41-20-22-6-12-25(13-7-22)42-32(38)40-17-16-33(2,3)4/h6-15,18H,16-17,19-20H2,1-5H3
InChIKeyDHVSCTXXPREERV-UHFFFAOYSA-N
XLogP7.54
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.09
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 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

[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3,3-dimethyl-6-oxoheptyl] phenyl carbonate
CID 129137938
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
[4-(4-methylpentan-2-yl)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 164668840
2-(dimethylamino)ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658356
benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217475
1H-pyrazol-5-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 54163772
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
2-piperidin-1-ylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658359
azane;bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);platinum(4+);dichloride
CID 86298531
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2569721
[3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 68880111

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of [4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 46191710) is [4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for [4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for [4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OCc1ccc(OC(=O)OCCC(C)(C)C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is DHVSCTXXPREERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClNO7/c1-21-27(28-18-26(39-5)14-15-29(28)35(21)31(37)23-8-10-24(34)11-9-23)19-30(36)41-20-22-6-12-25(13-7-22)42-32(38)40-17-16-33(2,3)4/h6-15,18H,16-17,19-20H2,1-5H3.
What are the key properties of [4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
[4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 592.09 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 46191710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).