(2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide

C17H22N4O4 — CID 94820065

IUPAC(2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide
SMILESC[C@@H](NC(=O)Cn1ccc2cc([N+](=O)[O-])ccc21)C(=O)NC(C)(C)C
InChIInChI=1S/C17H22N4O4/c1-11(16(23)19-17(2,3)4)18-15(22)10-20-8-7-12-9-13(21(24)25)5-6-14(12)20/h5-9,11H,10H2,1-4H3,(H,18,22)(H,19,23)/t11-/m1/s1
InChIKeyJLHJLCNQUDKGBE-LLVKDONJSA-N
MW346.39 g/mol
LogP1.97
Rot. Bonds5

About (2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide

(2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide (PubChem CID 94820065) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide
PubChem CID94820065
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name(2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide
SMILESC[C@@H](NC(=O)Cn1ccc2cc([N+](=O)[O-])ccc21)C(=O)NC(C)(C)C
InChIInChI=1S/C17H22N4O4/c1-11(16(23)19-17(2,3)4)18-15(22)10-20-8-7-12-9-13(21(24)25)5-6-14(12)20/h5-9,11H,10H2,1-4H3,(H,18,22)(H,19,23)/t11-/m1/s1
InChIKeyJLHJLCNQUDKGBE-LLVKDONJSA-N
XLogP1.97
TPSA106.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
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

N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
N-(2-methylbutan-2-yl)-2-(5-nitroindol-1-yl)acetamide
CID 115596181
N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide
CID 52531647
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide
CID 56533075
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
[[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid
CID 11121605
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158
N-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide
CID 71883752
2-[[2-(5-chloroindol-1-yl)acetyl]amino]propanoic acid
CID 53368015
N-tert-butyl-2-(5-methoxyindol-1-yl)acetamide
CID 115582184
N-tert-butyl-2-(3-nitroanilino)propanamide
CID 115573854

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide (CID 94820065) is (2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide is C[C@@H](NC(=O)Cn1ccc2cc([N+](=O)[O-])ccc21)C(=O)NC(C)(C)C.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide?
The InChIKey is JLHJLCNQUDKGBE-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-11(16(23)19-17(2,3)4)18-15(22)10-20-8-7-12-9-13(21(24)25)5-6-14(12)20/h5-9,11H,10H2,1-4H3,(H,18,22)(H,19,23)/t11-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide?
(2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide has a molecular weight of 346.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide is sourced from PubChem (CID 94820065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).