(E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one

C17H11ClN2O3 — CID 60583182

IUPAC(E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C17H11ClN2O3/c18-12-5-6-14-15(10-19-16(14)9-12)17(21)7-4-11-2-1-3-13(8-11)20(22)23/h1-10,19H/b7-4+
InChIKeyIZGRXOYCOJKIRI-QPJJXVBHSA-N
MW326.74 g/mol
LogP4.63
Rot. Bonds4

About (E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 60583182) has the molecular formula C17H11ClN2O3 and a molecular weight of 326.74 g/mol. Its IUPAC name is (E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID60583182
Molecular FormulaC17H11ClN2O3
Molecular Weight326.74 g/mol
Exact Mass326.05
IUPAC Name(E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C17H11ClN2O3/c18-12-5-6-14-15(10-19-16(14)9-12)17(21)7-4-11-2-1-3-13(8-11)20(22)23/h1-10,19H/b7-4+
InChIKeyIZGRXOYCOJKIRI-QPJJXVBHSA-N
XLogP4.63
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122798
6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3091000
1-(2-aminophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 72956833
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
(E)-3-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8853878
2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 4279269
3-(3-nitrophenyl)prop-2-enamide
CID 692292
6-fluoro-3-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indole
CID 53391939

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 60583182) is (E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of (E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is IZGRXOYCOJKIRI-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H11ClN2O3/c18-12-5-6-14-15(10-19-16(14)9-12)17(21)7-4-11-2-1-3-13(8-11)20(22)23/h1-10,19H/b7-4+.
What are the key properties of (E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 326.74 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 60583182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).