[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate

C20H19N3O6 — CID 7960237

IUPAC[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C20H19N3O6/c1-12(20(25)22-17-8-7-14(23(26)27)10-18(17)28-2)29-19(24)9-13-11-21-16-6-4-3-5-15(13)16/h3-8,10-12,21H,9H2,1-2H3,(H,22,25)/t12-/m0/s1
InChIKeyVYHGZCNXGKTZOG-LBPRGKRZSA-N
MW397.39 g/mol
LogP3.20
Rot. Bonds7

About [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate

[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate (PubChem CID 7960237) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
PubChem CID7960237
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C20H19N3O6/c1-12(20(25)22-17-8-7-14(23(26)27)10-18(17)28-2)29-19(24)9-13-11-21-16-6-4-3-5-15(13)16/h3-8,10-12,21H,9H2,1-2H3,(H,22,25)/t12-/m0/s1
InChIKeyVYHGZCNXGKTZOG-LBPRGKRZSA-N
XLogP3.20
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782860
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018796
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate
CID 7799100
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7956503
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139860
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676314
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661210
(2R)-N-(2-methoxy-4-nitrophenyl)-2-naphthalen-1-yloxypropanamide
CID 7851039
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7259091
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864213
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918480

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate (CID 7960237) is [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
The InChIKey is VYHGZCNXGKTZOG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-12(20(25)22-17-8-7-14(23(26)27)10-18(17)28-2)29-19(24)9-13-11-21-16-6-4-3-5-15(13)16/h3-8,10-12,21H,9H2,1-2H3,(H,22,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate has a molecular weight of 397.39 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 7960237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).