[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3,3-dimethyl-6-oxoheptyl] phenyl carbonate

C33H34ClNO6 — CID 129137938

IUPAC[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3,3-dimethyl-6-oxoheptyl] phenyl carbonate
SMILESCOc1ccc2c(c1)c(CC(=O)CCC(C)(C)CCOC(=O)Oc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H34ClNO6/c1-22-28(20-25(36)16-17-33(2,3)18-19-40-32(38)41-26-8-6-5-7-9-26)29-21-27(39-4)14-15-30(29)35(22)31(37)23-10-12-24(34)13-11-23/h5-15,21H,16-20H2,1-4H3
InChIKeyOHPDQZHVSLNZPD-UHFFFAOYSA-N
MW576.09 g/mol
LogP7.82
Rot. Bonds11

About [7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3,3-dimethyl-6-oxoheptyl] phenyl carbonate

[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3,3-dimethyl-6-oxoheptyl] phenyl carbonate (PubChem CID 129137938) has the molecular formula C33H34ClNO6 and a molecular weight of 576.09 g/mol. Its IUPAC name is [7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3,3-dimethyl-6-oxoheptyl] phenyl carbonate.

Molecular Properties

Compound Name[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3,3-dimethyl-6-oxoheptyl] phenyl carbonate
PubChem CID129137938
Molecular FormulaC33H34ClNO6
Molecular Weight576.09 g/mol
Exact Mass575.21
IUPAC Name[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3,3-dimethyl-6-oxoheptyl] phenyl carbonate
SMILESCOc1ccc2c(c1)c(CC(=O)CCC(C)(C)CCOC(=O)Oc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H34ClNO6/c1-22-28(20-25(36)16-17-33(2,3)18-19-40-32(38)41-26-8-6-5-7-9-26)29-21-27(39-4)14-15-30(29)35(22)31(37)23-10-12-24(34)13-11-23/h5-15,21H,16-20H2,1-4H3
InChIKeyOHPDQZHVSLNZPD-UHFFFAOYSA-N
XLogP7.82
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.09
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 46191710
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 7935529
azane;bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);platinum(4+);dichloride
CID 86298531
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(3-methoxypropyl)acetamide
CID 27556066
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
CID 66813186
N-(benzenesulfonyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 166450342
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217477
dicopper;tetrakis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(pyridine)
CID 11983167
(2S)-3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-phenylpropanoic acid
CID 12606305

Frequently Asked Questions

What is the IUPAC name of [7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3,3-dimethyl-6-oxoheptyl] phenyl carbonate?
The IUPAC name of [7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3,3-dimethyl-6-oxoheptyl] phenyl carbonate (CID 129137938) is [7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3,3-dimethyl-6-oxoheptyl] phenyl carbonate.
What is the SMILES notation for [7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3,3-dimethyl-6-oxoheptyl] phenyl carbonate?
The canonical SMILES for [7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3,3-dimethyl-6-oxoheptyl] phenyl carbonate is COc1ccc2c(c1)c(CC(=O)CCC(C)(C)CCOC(=O)Oc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3,3-dimethyl-6-oxoheptyl] phenyl carbonate?
The InChIKey is OHPDQZHVSLNZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClNO6/c1-22-28(20-25(36)16-17-33(2,3)18-19-40-32(38)41-26-8-6-5-7-9-26)29-21-27(39-4)14-15-30(29)35(22)31(37)23-10-12-24(34)13-11-23/h5-15,21H,16-20H2,1-4H3.
What are the key properties of [7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3,3-dimethyl-6-oxoheptyl] phenyl carbonate?
[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3,3-dimethyl-6-oxoheptyl] phenyl carbonate has a molecular weight of 576.09 g/mol, XLogP of 7.82, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3,3-dimethyl-6-oxoheptyl] phenyl carbonate is sourced from PubChem (CID 129137938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).