(2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide

C18H19N3O3 — CID 25408377

IUPAC(2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide
SMILESC[C@H](Nc1ccc2c(c1)CCC2)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O3/c1-12(19-16-6-5-13-3-2-4-14(13)11-16)18(22)20-15-7-9-17(10-8-15)21(23)24/h5-12,19H,2-4H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyMSMWQGFLJNFZTC-LBPRGKRZSA-N
MW325.37 g/mol
LogP3.52
Rot. Bonds5

About (2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide

(2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide (PubChem CID 25408377) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide
PubChem CID25408377
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide
SMILESC[C@H](Nc1ccc2c(c1)CCC2)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O3/c1-12(19-16-6-5-13-3-2-4-14(13)11-16)18(22)20-15-7-9-17(10-8-15)21(23)24/h5-12,19H,2-4H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyMSMWQGFLJNFZTC-LBPRGKRZSA-N
XLogP3.52
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.52
H-Bond Donors ≤ 52
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

2-methyl-N-[4-[[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]propanamide
CID 32737357
2-(4-fluoroanilino)-N-(4-nitrophenyl)propanamide
CID 47005812
(2R)-2-(3-acetamido-4-fluoroanilino)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 25483651
N-(2,3-dihydro-1H-inden-5-yl)-2-(4-nitrophenyl)acetamide
CID 9398234
4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide
CID 60582964
2-amino-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 24704164
(2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(ethylcarbamoyl)propanamide
CID 25408683
2-(2,3-dimethylanilino)-N-(4-nitrophenyl)propanamide
CID 46799647
N-(3-nitrophenyl)-2-[3-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 51248679
(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 26008277
(2R)-N-(4-nitrophenyl)-2-piperidin-1-ylpropanamide
CID 7431081
2-(3-methyl-4-nitroanilino)-N-phenylpropanamide
CID 133310966

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide (CID 25408377) is (2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide is C[C@H](Nc1ccc2c(c1)CCC2)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide?
The InChIKey is MSMWQGFLJNFZTC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12(19-16-6-5-13-3-2-4-14(13)11-16)18(22)20-15-7-9-17(10-8-15)21(23)24/h5-12,19H,2-4H2,1H3,(H,20,22)/t12-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide?
(2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide has a molecular weight of 325.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 25408377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).