[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate

C21H21N3O5 — CID 7649969

IUPAC[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C21H21N3O5/c1-13(20(25)23-11-10-14-4-2-3-5-18(14)23)29-21(26)15-6-9-17(22-16-7-8-16)19(12-15)24(27)28/h2-6,9,12-13,16,22H,7-8,10-11H2,1H3/t13-/m0/s1
InChIKeyTYWCGZBBMQDRLX-ZDUSSCGKSA-N
MW395.42 g/mol
LogP3.30
Rot. Bonds6

About [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 7649969) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID7649969
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C21H21N3O5/c1-13(20(25)23-11-10-14-4-2-3-5-18(14)23)29-21(26)15-6-9-17(22-16-7-8-16)19(12-15)24(27)28/h2-6,9,12-13,16,22H,7-8,10-11H2,1H3/t13-/m0/s1
InChIKeyTYWCGZBBMQDRLX-ZDUSSCGKSA-N
XLogP3.30
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.30
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

[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2661853
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834867
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650082
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649941
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649940
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 2661530
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 27539092
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649993
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 2661473
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192249

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate (CID 7649969) is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate is C[C@H](OC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C(=O)N1CCc2ccccc21.
What is the InChIKey of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is TYWCGZBBMQDRLX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13(20(25)23-11-10-14-4-2-3-5-18(14)23)29-21(26)15-6-9-17(22-16-7-8-16)19(12-15)24(27)28/h2-6,9,12-13,16,22H,7-8,10-11H2,1H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 395.42 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 7649969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).