N-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide

C26H25N5O4S — CID 23514979

IUPACN-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccsc1
InChIInChI=1S/C26H25N5O4S/c32-25(18-9-14-36-17-18)28-24(15-19-16-27-23-4-2-1-3-22(19)23)26(33)30-12-10-29(11-13-30)20-5-7-21(8-6-20)31(34)35/h1-9,14,16-17,24,27H,10-13,15H2,(H,28,32)
InChIKeyMOQUXIKTFAURHQ-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.83
Rot. Bonds7

About N-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide

N-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide (PubChem CID 23514979) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide
PubChem CID23514979
Molecular FormulaC26H25N5O4S
Molecular Weight503.58 g/mol
Exact Mass503.16
IUPAC NameN-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccsc1
InChIInChI=1S/C26H25N5O4S/c32-25(18-9-14-36-17-18)28-24(15-19-16-27-23-4-2-1-3-22(19)23)26(33)30-12-10-29(11-13-30)20-5-7-21(8-6-20)31(34)35/h1-9,14,16-17,24,27H,10-13,15H2,(H,28,32)
InChIKeyMOQUXIKTFAURHQ-UHFFFAOYSA-N
XLogP3.83
TPSA111.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[6-amino-1-[[1-[[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxohexan-2-yl]-2-propylpentanamide
CID 23514981
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
N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide
CID 2827451
N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 3549726
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 46651301
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]acetamide
CID 35807048
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
CID 4191749
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6723730
N,N-diethyl-4-[3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoyl]piperazine-1-carboxamide
CID 46440333

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide?
The IUPAC name of N-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide (CID 23514979) is N-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccsc1.
What is the InChIKey of N-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide?
The InChIKey is MOQUXIKTFAURHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c32-25(18-9-14-36-17-18)28-24(15-19-16-27-23-4-2-1-3-22(19)23)26(33)30-12-10-29(11-13-30)20-5-7-21(8-6-20)31(34)35/h1-9,14,16-17,24,27H,10-13,15H2,(H,28,32).
What are the key properties of N-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide?
N-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 23514979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).