N-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide

C28H26N4O5 — CID 4521764

IUPACN-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(C=C(NC(=O)c2cccc([N+](=O)[O-])c2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H26N4O5/c1-18-23(24-8-3-4-9-25(24)30-18)14-15-29-28(34)26(16-19-10-12-22(37-2)13-11-19)31-27(33)20-6-5-7-21(17-20)32(35)36/h3-13,16-17,30H,14-15H2,1-2H3,(H,29,34)(H,31,33)
InChIKeyKTRSHKSXKBOTSG-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.52
Rot. Bonds9

About N-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide

N-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide (PubChem CID 4521764) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide
PubChem CID4521764
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC NameN-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(C=C(NC(=O)c2cccc([N+](=O)[O-])c2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H26N4O5/c1-18-23(24-8-3-4-9-25(24)30-18)14-15-29-28(34)26(16-19-10-12-22(37-2)13-11-19)31-27(33)20-6-5-7-21(17-20)32(35)36/h3-13,16-17,30H,14-15H2,1-2H3,(H,29,34)(H,31,33)
InChIKeyKTRSHKSXKBOTSG-UHFFFAOYSA-N
XLogP4.52
TPSA126.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide
CID 3533805
N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide
CID 4668068
N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 5124363
4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 5165671
N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide
CID 3818722
N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide
CID 44616010
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2875965
3,5-dimethoxy-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 110789064
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 5293625
5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 3913152
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide (CID 4521764) is N-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide is COc1ccc(C=C(NC(=O)c2cccc([N+](=O)[O-])c2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide?
The InChIKey is KTRSHKSXKBOTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-18-23(24-8-3-4-9-25(24)30-18)14-15-29-28(34)26(16-19-10-12-22(37-2)13-11-19)31-27(33)20-6-5-7-21(17-20)32(35)36/h3-13,16-17,30H,14-15H2,1-2H3,(H,29,34)(H,31,33).
What are the key properties of N-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide?
N-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide has a molecular weight of 498.54 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 4521764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).