2-phenylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C27H24ClNO4 — CID 10457034

IUPAC2-phenylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClNO4/c1-18-23(17-26(30)33-15-14-19-6-4-3-5-7-19)24-16-22(32-2)12-13-25(24)29(18)27(31)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3
InChIKeyXRJVZMRDYPBOSS-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.63
Rot. Bonds7

About 2-phenylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

2-phenylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 10457034) has the molecular formula C27H24ClNO4 and a molecular weight of 461.95 g/mol. Its IUPAC name is 2-phenylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name2-phenylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID10457034
Molecular FormulaC27H24ClNO4
Molecular Weight461.95 g/mol
Exact Mass461.14
IUPAC Name2-phenylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClNO4/c1-18-23(17-26(30)33-15-14-19-6-4-3-5-7-19)24-16-22(32-2)12-13-25(24)29(18)27(31)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3
InChIKeyXRJVZMRDYPBOSS-UHFFFAOYSA-N
XLogP5.63
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of 2-phenylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 10457034) is 2-phenylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for 2-phenylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for 2-phenylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-phenylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is XRJVZMRDYPBOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO4/c1-18-23(17-26(30)33-15-14-19-6-4-3-5-7-19)24-16-22(32-2)12-13-25(24)29(18)27(31)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3.
What are the key properties of 2-phenylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
2-phenylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 461.95 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 10457034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).