2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid

C29H24ClNO7 — CID 10324815

IUPAC2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(C(=O)OCCC(=O)OCc3ccccc3)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H24ClNO7/c1-18-23(16-26(32)33)24-15-21(9-12-25(24)31(18)28(35)20-7-10-22(30)11-8-20)29(36)37-14-13-27(34)38-17-19-5-3-2-4-6-19/h2-12,15H,13-14,16-17H2,1H3,(H,32,33)
InChIKeyAPKJRHASWFMTCC-UHFFFAOYSA-N
MW533.96 g/mol
LogP5.21
Rot. Bonds9

About 2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid

2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid (PubChem CID 10324815) has the molecular formula C29H24ClNO7 and a molecular weight of 533.96 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid
PubChem CID10324815
Molecular FormulaC29H24ClNO7
Molecular Weight533.96 g/mol
Exact Mass533.12
IUPAC Name2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(C(=O)OCCC(=O)OCc3ccccc3)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H24ClNO7/c1-18-23(16-26(32)33)24-15-21(9-12-25(24)31(18)28(35)20-7-10-22(30)11-8-20)29(36)37-14-13-27(34)38-17-19-5-3-2-4-6-19/h2-12,15H,13-14,16-17H2,1H3,(H,32,33)
InChIKeyAPKJRHASWFMTCC-UHFFFAOYSA-N
XLogP5.21
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.96
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid with MolForge

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Related Compounds

benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217475
benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate
CID 154136063
(3-benzyl-2,5-dimethylindol-1-yl)-(4-chlorophenyl)methanone
CID 11211027
2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate
CID 177454612
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid
CID 10601885
2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid
CID 10138321
[4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 46191710
[4-(4-methylpentan-2-yl)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 164668840
(2S)-3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-phenylpropanoic acid
CID 12606305
2-[1-[4-(chloromethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 71718049
propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate
CID 21136124

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid (CID 10324815) is 2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(C(=O)OCCC(=O)OCc3ccccc3)ccc2n1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid?
The InChIKey is APKJRHASWFMTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO7/c1-18-23(16-26(32)33)24-15-21(9-12-25(24)31(18)28(35)20-7-10-22(30)11-8-20)29(36)37-14-13-27(34)38-17-19-5-3-2-4-6-19/h2-12,15H,13-14,16-17H2,1H3,(H,32,33).
What are the key properties of 2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid has a molecular weight of 533.96 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid is sourced from PubChem (CID 10324815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).