2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide

C19H19ClN4O4 — CID 45281513

IUPAC2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide
SMILESCC(=O)N1CCc2cc(NC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)ccc21
InChIInChI=1S/C19H19ClN4O4/c1-11(19(26)22-17-5-4-15(24(27)28)10-16(17)20)21-14-3-6-18-13(9-14)7-8-23(18)12(2)25/h3-6,9-11,21H,7-8H2,1-2H3,(H,22,26)
InChIKeyNDMFBUDFQVFLRB-UHFFFAOYSA-N
MW402.84 g/mol
LogP3.60
Rot. Bonds5

About 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide

2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide (PubChem CID 45281513) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide
PubChem CID45281513
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Name2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide
SMILESCC(=O)N1CCc2cc(NC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)ccc21
InChIInChI=1S/C19H19ClN4O4/c1-11(19(26)22-17-5-4-15(24(27)28)10-16(17)20)21-14-3-6-18-13(9-14)7-8-23(18)12(2)25/h3-6,9-11,21H,7-8H2,1-2H3,(H,22,26)
InChIKeyNDMFBUDFQVFLRB-UHFFFAOYSA-N
XLogP3.60
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 53.60
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

(2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(3,5-dichlorophenyl)propanamide
CID 25359317
(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 25359721
(2R)-N-(2-chloro-4-nitrophenyl)-2-(4-morpholin-4-ylanilino)propanamide
CID 8023654
N-(2-chloro-4-nitrophenyl)-2-(4-morpholin-4-ylanilino)propanamide
CID 4793201
(2R)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide
CID 41040883
(2S)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide
CID 41040882
(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide
CID 25357702
(2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(3,4-difluorophenyl)propanamide
CID 25360343
2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 60592778
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
CID 45355470
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide?
The IUPAC name of 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide (CID 45281513) is 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide.
What is the SMILES notation for 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide?
The canonical SMILES for 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide is CC(=O)N1CCc2cc(NC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)ccc21.
What is the InChIKey of 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide?
The InChIKey is NDMFBUDFQVFLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c1-11(19(26)22-17-5-4-15(24(27)28)10-16(17)20)21-14-3-6-18-13(9-14)7-8-23(18)12(2)25/h3-6,9-11,21H,7-8H2,1-2H3,(H,22,26).
What are the key properties of 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide?
2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide has a molecular weight of 402.84 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide is sourced from PubChem (CID 45281513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).