(Z)-3-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-nitrophenyl)but-3-en-2-one

C20H18N2O3 — CID 101469685

IUPAC(Z)-3-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-nitrophenyl)but-3-en-2-one
SMILESCC(=O)/C(=C\c1ccccc1[N+](=O)[O-])Cc1c(C)[nH]c2ccccc12
InChIInChI=1S/C20H18N2O3/c1-13-18(17-8-4-5-9-19(17)21-13)12-16(14(2)23)11-15-7-3-6-10-20(15)22(24)25/h3-11,21H,12H2,1-2H3/b16-11-
InChIKeyKMFOPGDGWLQQST-WJDWOHSUSA-N
MW334.38 g/mol
LogP4.60
Rot. Bonds5

About (Z)-3-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-nitrophenyl)but-3-en-2-one

(Z)-3-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-nitrophenyl)but-3-en-2-one (PubChem CID 101469685) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (Z)-3-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-nitrophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-nitrophenyl)but-3-en-2-one
PubChem CID101469685
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(Z)-3-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-nitrophenyl)but-3-en-2-one
SMILESCC(=O)/C(=C\c1ccccc1[N+](=O)[O-])Cc1c(C)[nH]c2ccccc12
InChIInChI=1S/C20H18N2O3/c1-13-18(17-8-4-5-9-19(17)21-13)12-16(14(2)23)11-15-7-3-6-10-20(15)22(24)25/h3-11,21H,12H2,1-2H3/b16-11-
InChIKeyKMFOPGDGWLQQST-WJDWOHSUSA-N
XLogP4.60
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze (Z)-3-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-nitrophenyl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-nitrophenyl)but-3-en-2-one?
The IUPAC name of (Z)-3-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-nitrophenyl)but-3-en-2-one (CID 101469685) is (Z)-3-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-nitrophenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-3-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-nitrophenyl)but-3-en-2-one?
The canonical SMILES for (Z)-3-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-nitrophenyl)but-3-en-2-one is CC(=O)/C(=C\c1ccccc1[N+](=O)[O-])Cc1c(C)[nH]c2ccccc12.
What is the InChIKey of (Z)-3-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-nitrophenyl)but-3-en-2-one?
The InChIKey is KMFOPGDGWLQQST-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-13-18(17-8-4-5-9-19(17)21-13)12-16(14(2)23)11-15-7-3-6-10-20(15)22(24)25/h3-11,21H,12H2,1-2H3/b16-11-.
What are the key properties of (Z)-3-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-nitrophenyl)but-3-en-2-one?
(Z)-3-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-nitrophenyl)but-3-en-2-one has a molecular weight of 334.38 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-nitrophenyl)but-3-en-2-one is sourced from PubChem (CID 101469685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).