(2S)-1-[(1S,2R)-2-nitrocyclopropanecarbonyl]-2,3-dihydroindole-2-carboxamide

C13H13N3O4 — CID 95157812

IUPAC(2S)-1-[(1S,2R)-2-nitrocyclopropanecarbonyl]-2,3-dihydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@H]1C[C@H]1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c14-12(17)11-5-7-3-1-2-4-9(7)15(11)13(18)8-6-10(8)16(19)20/h1-4,8,10-11H,5-6H2,(H2,14,17)/t8-,10+,11-/m0/s1
InChIKeyFQULZGNYBVEVLG-GDPRMGEGSA-N
MW275.26 g/mol
LogP0.09
Rot. Bonds3

About (2S)-1-[(1S,2R)-2-nitrocyclopropanecarbonyl]-2,3-dihydroindole-2-carboxamide

(2S)-1-[(1S,2R)-2-nitrocyclopropanecarbonyl]-2,3-dihydroindole-2-carboxamide (PubChem CID 95157812) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is (2S)-1-[(1S,2R)-2-nitrocyclopropanecarbonyl]-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(1S,2R)-2-nitrocyclopropanecarbonyl]-2,3-dihydroindole-2-carboxamide
PubChem CID95157812
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name(2S)-1-[(1S,2R)-2-nitrocyclopropanecarbonyl]-2,3-dihydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@H]1C[C@H]1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c14-12(17)11-5-7-3-1-2-4-9(7)15(11)13(18)8-6-10(8)16(19)20/h1-4,8,10-11H,5-6H2,(H2,14,17)/t8-,10+,11-/m0/s1
InChIKeyFQULZGNYBVEVLG-GDPRMGEGSA-N
XLogP0.09
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-1-(cyclobutanecarbonyl)-2,3-dihydroindole-2-carboxamide
CID 86777025
(2S)-1-(2-methylcyclopropanecarbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 61143649
1-hydroxy-2,3-dihydroindole-2-carboxamide
CID 154385524
(2R)-1-(4-chlorobenzoyl)-2,3-dihydroindole-2-carboxamide
CID 41428763
1-(1-benzofuran-2-carbonyl)-2,3-dihydroindole-2-carboxamide
CID 18587951
(2S)-1-N-benzyl-2,3-dihydroindole-1,2-dicarboxamide
CID 41429200
(2S)-1-[4-[(R)-methylsulfinyl]benzoyl]-2,3-dihydroindole-2-carboxamide
CID 95146370
(2S)-1-(3-methylbenzoyl)-2,3-dihydroindole-2-carboxamide
CID 41428724
(2R)-1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxamide
CID 40829167
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
(2S)-1-(3-benzamidobutanoyl)-2,3-dihydroindole-2-carboxamide
CID 47087166
(2R)-1-(2-ethoxybenzoyl)-2,3-dihydroindole-2-carboxamide
CID 41428728

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,2R)-2-nitrocyclopropanecarbonyl]-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (2S)-1-[(1S,2R)-2-nitrocyclopropanecarbonyl]-2,3-dihydroindole-2-carboxamide (CID 95157812) is (2S)-1-[(1S,2R)-2-nitrocyclopropanecarbonyl]-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2S)-1-[(1S,2R)-2-nitrocyclopropanecarbonyl]-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2S)-1-[(1S,2R)-2-nitrocyclopropanecarbonyl]-2,3-dihydroindole-2-carboxamide is NC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@H]1C[C@H]1[N+](=O)[O-].
What is the InChIKey of (2S)-1-[(1S,2R)-2-nitrocyclopropanecarbonyl]-2,3-dihydroindole-2-carboxamide?
The InChIKey is FQULZGNYBVEVLG-GDPRMGEGSA-N. The full InChI is InChI=1S/C13H13N3O4/c14-12(17)11-5-7-3-1-2-4-9(7)15(11)13(18)8-6-10(8)16(19)20/h1-4,8,10-11H,5-6H2,(H2,14,17)/t8-,10+,11-/m0/s1.
What are the key properties of (2S)-1-[(1S,2R)-2-nitrocyclopropanecarbonyl]-2,3-dihydroindole-2-carboxamide?
(2S)-1-[(1S,2R)-2-nitrocyclopropanecarbonyl]-2,3-dihydroindole-2-carboxamide has a molecular weight of 275.26 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S,2R)-2-nitrocyclopropanecarbonyl]-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 95157812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).