N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide

C24H25N5O5 — CID 6722930

IUPACN-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide
SMILESO=C(C=Cc1c[nH]c2ccccc12)N[C@@H](CO)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H25N5O5/c30-16-22(26-23(31)10-5-17-15-25-21-4-2-1-3-20(17)21)24(32)28-13-11-27(12-14-28)18-6-8-19(9-7-18)29(33)34/h1-10,15,22,25,30H,11-14,16H2,(H,26,31)/t22-/m0/s1
InChIKeyNXIPLYGLECLHCG-QFIPXVFZSA-N
MW463.49 g/mol
LogP1.92
Rot. Bonds7

About N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide

N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide (PubChem CID 6722930) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide
PubChem CID6722930
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC NameN-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide
SMILESO=C(C=Cc1c[nH]c2ccccc12)N[C@@H](CO)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H25N5O5/c30-16-22(26-23(31)10-5-17-15-25-21-4-2-1-3-20(17)21)24(32)28-13-11-27(12-14-28)18-6-8-19(9-7-18)29(33)34/h1-10,15,22,25,30H,11-14,16H2,(H,26,31)/t22-/m0/s1
InChIKeyNXIPLYGLECLHCG-QFIPXVFZSA-N
XLogP1.92
TPSA131.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
CID 4191749
N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3-phenylprop-2-enamide
CID 6724445
N-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide
CID 23514979
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 4121954
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6723730
(2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide
CID 6722942
(2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide
CID 6722936
(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide
CID 6722946
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 5164665
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 4660034
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 6724603
(3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122166

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide (CID 6722930) is N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide is O=C(C=Cc1c[nH]c2ccccc12)N[C@@H](CO)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide?
The InChIKey is NXIPLYGLECLHCG-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25N5O5/c30-16-22(26-23(31)10-5-17-15-25-21-4-2-1-3-20(17)21)24(32)28-13-11-27(12-14-28)18-6-8-19(9-7-18)29(33)34/h1-10,15,22,25,30H,11-14,16H2,(H,26,31)/t22-/m0/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide?
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide has a molecular weight of 463.49 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide is sourced from PubChem (CID 6722930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).