[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate

C20H19ClN2O3 — CID 8850405

IUPAC[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(Cl)c3)cc2c1C
InChIInChI=1S/C20H19ClN2O3/c1-11-12(2)22-18-8-7-14(9-17(11)18)20(25)26-13(3)19(24)23-16-6-4-5-15(21)10-16/h4-10,13,22H,1-3H3,(H,23,24)/t13-/m1/s1
InChIKeyPFQCXHRYGASJKZ-CYBMUJFWSA-N
MW370.84 g/mol
LogP4.62
Rot. Bonds4

About [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 8850405) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID8850405
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(Cl)c3)cc2c1C
InChIInChI=1S/C20H19ClN2O3/c1-11-12(2)22-18-8-7-14(9-17(11)18)20(25)26-13(3)19(24)23-16-6-4-5-15(21)10-16/h4-10,13,22H,1-3H3,(H,23,24)/t13-/m1/s1
InChIKeyPFQCXHRYGASJKZ-CYBMUJFWSA-N
XLogP4.62
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8850400
[2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 41120769
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597437
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2548709
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620157
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 30826417
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7210641
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8545630
propan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate
CID 18288127
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080711

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate (CID 8850405) is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate is Cc1[nH]c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(Cl)c3)cc2c1C.
What is the InChIKey of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is PFQCXHRYGASJKZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-11-12(2)22-18-8-7-14(9-17(11)18)20(25)26-13(3)19(24)23-16-6-4-5-15(21)10-16/h4-10,13,22H,1-3H3,(H,23,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 370.84 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 8850405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).