[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate

C18H13ClN2O5 — CID 8603996

IUPAC[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
SMILESC[C@H](OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H13ClN2O5/c1-10(17(22)14-9-20-15-5-3-2-4-12(14)15)26-18(23)13-8-11(19)6-7-16(13)21(24)25/h2-10,20H,1H3/t10-/m0/s1
InChIKeyVRPDDKUSSIGUJE-JTQLQIEISA-N
MW372.76 g/mol
LogP4.16
Rot. Bonds5

About [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate (PubChem CID 8603996) has the molecular formula C18H13ClN2O5 and a molecular weight of 372.76 g/mol. Its IUPAC name is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
PubChem CID8603996
Molecular FormulaC18H13ClN2O5
Molecular Weight372.76 g/mol
Exact Mass372.05
IUPAC Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
SMILESC[C@H](OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H13ClN2O5/c1-10(17(22)14-9-20-15-5-3-2-4-12(14)15)26-18(23)13-8-11(19)6-7-16(13)21(24)25/h2-10,20H,1H3/t10-/m0/s1
InChIKeyVRPDDKUSSIGUJE-JTQLQIEISA-N
XLogP4.16
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 42984050
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 29484248
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
(2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one
CID 7819094
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454840
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[(1R)-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 8603986
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889002
(2R)-2-(2-chloro-4-nitrophenoxy)-1-(1H-indol-3-yl)propan-1-one
CID 7865852
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 42901001
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 4683135
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 46790132

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate (CID 8603996) is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate is C[C@H](OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate?
The InChIKey is VRPDDKUSSIGUJE-JTQLQIEISA-N. The full InChI is InChI=1S/C18H13ClN2O5/c1-10(17(22)14-9-20-15-5-3-2-4-12(14)15)26-18(23)13-8-11(19)6-7-16(13)21(24)25/h2-10,20H,1H3/t10-/m0/s1.
What are the key properties of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate?
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate has a molecular weight of 372.76 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 8603996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).