[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate

C21H22N2O3 — CID 40712325

IUPAC[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)O[C@@H](C)C(=O)N(C)c3ccccc3)cc2c1C
InChIInChI=1S/C21H22N2O3/c1-13-14(2)22-19-11-10-16(12-18(13)19)21(25)26-15(3)20(24)23(4)17-8-6-5-7-9-17/h5-12,15,22H,1-4H3/t15-/m0/s1
InChIKeyLAUDHXVAXBTCKI-HNNXBMFYSA-N
MW350.42 g/mol
LogP3.99
Rot. Bonds4

About [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate

[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 40712325) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID40712325
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)O[C@@H](C)C(=O)N(C)c3ccccc3)cc2c1C
InChIInChI=1S/C21H22N2O3/c1-13-14(2)22-19-11-10-16(12-18(13)19)21(25)26-15(3)20(24)23(4)17-8-6-5-7-9-17/h5-12,15,22H,1-4H3/t15-/m0/s1
InChIKeyLAUDHXVAXBTCKI-HNNXBMFYSA-N
XLogP3.99
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(N-methylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 6915166
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 46814706
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 2528641
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55318611
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663361
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580152
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 55314177
4-O-methyl 2-O-[1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17399935
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991651
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626159
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8850405

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate (CID 40712325) is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate is Cc1[nH]c2ccc(C(=O)O[C@@H](C)C(=O)N(C)c3ccccc3)cc2c1C.
What is the InChIKey of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is LAUDHXVAXBTCKI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13-14(2)22-19-11-10-16(12-18(13)19)21(25)26-15(3)20(24)23(4)17-8-6-5-7-9-17/h5-12,15,22H,1-4H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 40712325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).