N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C26H22N4O4 — CID 2875965

IUPACN-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCc1c[nH]c2ccccc12)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C26H22N4O4/c31-25(19-6-2-1-3-7-19)29-24(16-18-10-12-21(13-11-18)30(33)34)26(32)27-15-14-20-17-28-23-9-5-4-8-22(20)23/h1-13,16-17,28H,14-15H2,(H,27,32)(H,29,31)
InChIKeyLPRORFQWLIXCQM-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.21
Rot. Bonds8

About N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2875965) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2875965
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC NameN-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCc1c[nH]c2ccccc12)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C26H22N4O4/c31-25(19-6-2-1-3-7-19)29-24(16-18-10-12-21(13-11-18)30(33)34)26(32)27-15-14-20-17-28-23-9-5-4-8-22(20)23/h1-13,16-17,28H,14-15H2,(H,27,32)(H,29,31)
InChIKeyLPRORFQWLIXCQM-UHFFFAOYSA-N
XLogP4.21
TPSA117.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 3760760
N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 6534054
N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2875968
4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3774184
N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 2245782
N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3302604
N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 3844321
N-[(Z)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057687
N-[(E)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 124657321
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]benzamide
CID 19059519
N-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide
CID 2909911
1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 4584277

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 2875965) is N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(NCCc1c[nH]c2ccccc12)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is LPRORFQWLIXCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c31-25(19-6-2-1-3-7-19)29-24(16-18-10-12-21(13-11-18)30(33)34)26(32)27-15-14-20-17-28-23-9-5-4-8-22(20)23/h1-13,16-17,28H,14-15H2,(H,27,32)(H,29,31).
What are the key properties of N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 454.49 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2875965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).