N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide

C27H24N4O4 — CID 3533805

IUPACN-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)C(=Cc1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H24N4O4/c1-18-22(23-12-5-6-13-24(23)29-18)14-15-28-27(33)25(16-19-8-3-2-4-9-19)30-26(32)20-10-7-11-21(17-20)31(34)35/h2-13,16-17,29H,14-15H2,1H3,(H,28,33)(H,30,32)
InChIKeyPRQTVSDALCMFSF-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.51
Rot. Bonds8

About N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide

N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide (PubChem CID 3533805) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide
PubChem CID3533805
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC NameN-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)C(=Cc1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H24N4O4/c1-18-22(23-12-5-6-13-24(23)29-18)14-15-28-27(33)25(16-19-8-3-2-4-9-19)30-26(32)20-10-7-11-21(17-20)31(34)35/h2-13,16-17,29H,14-15H2,1H3,(H,28,33)(H,30,32)
InChIKeyPRQTVSDALCMFSF-UHFFFAOYSA-N
XLogP4.51
TPSA117.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide
CID 4521764
N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide
CID 4668068
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-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 5124363
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3774184
N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2875965
4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 5165671
1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665284
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
3-chloro-N-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzamide
CID 589064
N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 2245782

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide (CID 3533805) is N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide is Cc1[nH]c2ccccc2c1CCNC(=O)C(=Cc1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide?
The InChIKey is PRQTVSDALCMFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-18-22(23-12-5-6-13-24(23)29-18)14-15-28-27(33)25(16-19-8-3-2-4-9-19)30-26(32)20-10-7-11-21(17-20)31(34)35/h2-13,16-17,29H,14-15H2,1H3,(H,28,33)(H,30,32).
What are the key properties of N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide?
N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide has a molecular weight of 468.51 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 3533805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).