propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate

C22H22ClNO3 — CID 21136124

IUPACpropan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate
SMILESCc1ccc2c(c1)c(CC(=O)OC(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO3/c1-13(2)27-21(25)12-18-15(4)24(20-10-5-14(3)11-19(18)20)22(26)16-6-8-17(23)9-7-16/h5-11,13H,12H2,1-4H3
InChIKeyROEWFPSQRBKEPD-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.09
Rot. Bonds4

About propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate

propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate (PubChem CID 21136124) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate
PubChem CID21136124
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Namepropan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate
SMILESCc1ccc2c(c1)c(CC(=O)OC(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO3/c1-13(2)27-21(25)12-18-15(4)24(20-10-5-14(3)11-19(18)20)22(26)16-6-8-17(23)9-7-16/h5-11,13H,12H2,1-4H3
InChIKeyROEWFPSQRBKEPD-UHFFFAOYSA-N
XLogP5.09
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 90827726
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
4-hydroxybutan-2-yl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 129318639
propan-2-yl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91359129
(3-benzyl-2,5-dimethylindol-1-yl)-(4-chlorophenyl)methanone
CID 11211027
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 26805447
butan-2-yl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91195699
methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-trimethylsilyloxyindol-3-yl]acetate
CID 587439
(2-amino-2-oxo-1-phenylethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 16596434
2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid
CID 10601885
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 24825528
S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate
CID 22765709

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate (CID 21136124) is propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate is Cc1ccc2c(c1)c(CC(=O)OC(C)C)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate?
The InChIKey is ROEWFPSQRBKEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-13(2)27-21(25)12-18-15(4)24(20-10-5-14(3)11-19(18)20)22(26)16-6-8-17(23)9-7-16/h5-11,13H,12H2,1-4H3.
What are the key properties of propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate?
propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate has a molecular weight of 383.88 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate is sourced from PubChem (CID 21136124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).