methyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate

C19H19N3O5 — CID 133285144

IUPACmethyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NC(C)C(=O)N2CCc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c1-12(18(23)21-10-9-13-5-3-4-6-16(13)21)20-14-7-8-17(22(25)26)15(11-14)19(24)27-2/h3-8,11-12,20H,9-10H2,1-2H3
InChIKeyIOVLPGHGCHYCMD-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.77
Rot. Bonds5

About methyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate

methyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate (PubChem CID 133285144) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is methyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate
PubChem CID133285144
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Namemethyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NC(C)C(=O)N2CCc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c1-12(18(23)21-10-9-13-5-3-4-6-16(13)21)20-14-7-8-17(22(25)26)15(11-14)19(24)27-2/h3-8,11-12,20H,9-10H2,1-2H3
InChIKeyIOVLPGHGCHYCMD-UHFFFAOYSA-N
XLogP2.77
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
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

1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-3-methylanilino)propan-1-one
CID 87033332
(2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7509416
methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate
CID 60570012
methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate
CID 133435607
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(6-methoxy-3-pyridinyl)amino]propan-1-one
CID 37303828
(2S)-1-(2,3-dihydroindol-1-yl)-2-(4-ethoxyanilino)propan-1-one
CID 8024233
2,3-dihydroindol-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 47845275
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 27206617
N-[4-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-N-methylacetamide
CID 86861188
methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate
CID 95587657
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834867
methyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate
CID 23120363

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate (CID 133285144) is methyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate is COC(=O)c1cc(NC(C)C(=O)N2CCc3ccccc32)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate?
The InChIKey is IOVLPGHGCHYCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-12(18(23)21-10-9-13-5-3-4-6-16(13)21)20-14-7-8-17(22(25)26)15(11-14)19(24)27-2/h3-8,11-12,20H,9-10H2,1-2H3.
What are the key properties of methyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate?
methyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate has a molecular weight of 369.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate is sourced from PubChem (CID 133285144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).