[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate

C20H18Cl2N2O4 — CID 51726699

IUPAC[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)c1[nH]c2ccccc2c1Cl
InChIInChI=1S/C20H18Cl2N2O4/c1-10-8-15(16(27-3)9-13(10)21)24-19(25)11(2)28-20(26)18-17(22)12-6-4-5-7-14(12)23-18/h4-9,11,23H,1-3H3,(H,24,25)/t11-/m0/s1
InChIKeyAJUFOEHOUCNUMC-NSHDSACASA-N
MW421.28 g/mol
LogP4.98
Rot. Bonds5

About [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate

[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate (PubChem CID 51726699) has the molecular formula C20H18Cl2N2O4 and a molecular weight of 421.28 g/mol. Its IUPAC name is [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
PubChem CID51726699
Molecular FormulaC20H18Cl2N2O4
Molecular Weight421.28 g/mol
Exact Mass420.06
IUPAC Name[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)c1[nH]c2ccccc2c1Cl
InChIInChI=1S/C20H18Cl2N2O4/c1-10-8-15(16(27-3)9-13(10)21)24-19(25)11(2)28-20(26)18-17(22)12-6-4-5-7-14(12)23-18/h4-9,11,23H,1-3H3,(H,24,25)/t11-/m0/s1
InChIKeyAJUFOEHOUCNUMC-NSHDSACASA-N
XLogP4.98
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382415
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
CID 46459567
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
CID 55703850
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9310800
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 46619526
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540414
[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
CID 55704015
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 43042529
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 33062307
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 23744736
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954536
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549965

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate?
The IUPAC name of [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate (CID 51726699) is [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate is COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)c1[nH]c2ccccc2c1Cl.
What is the InChIKey of [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate?
The InChIKey is AJUFOEHOUCNUMC-NSHDSACASA-N. The full InChI is InChI=1S/C20H18Cl2N2O4/c1-10-8-15(16(27-3)9-13(10)21)24-19(25)11(2)28-20(26)18-17(22)12-6-4-5-7-14(12)23-18/h4-9,11,23H,1-3H3,(H,24,25)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate?
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate has a molecular weight of 421.28 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 51726699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).