(E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one

C19H18N2O5 — CID 37161129

IUPAC(E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc(OC)c1
InChIInChI=1S/C19H18N2O5/c1-25-16-9-13(10-17(12-16)26-2)3-6-19(22)20-8-7-14-4-5-15(21(23)24)11-18(14)20/h3-6,9-12H,7-8H2,1-2H3/b6-3+
InChIKeyVKVBWXFSTAFWRE-ZZXKWVIFSA-N
MW354.36 g/mol
LogP3.21
Rot. Bonds5

About (E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one

(E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one (PubChem CID 37161129) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one
PubChem CID37161129
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc(OC)c1
InChIInChI=1S/C19H18N2O5/c1-25-16-9-13(10-17(12-16)26-2)3-6-19(22)20-8-7-14-4-5-15(21(23)24)11-18(14)20/h3-6,9-12H,7-8H2,1-2H3/b6-3+
InChIKeyVKVBWXFSTAFWRE-ZZXKWVIFSA-N
XLogP3.21
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161133
1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 76870344
(E)-3-(furan-2-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 37163716
(E)-3-[2-(difluoromethoxy)phenyl]-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 55497148
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate
CID 171647830
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 26769517
N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide
CID 26769636
4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
CID 4044459
ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 11011775
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one (CID 37161129) is (E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one?
The InChIKey is VKVBWXFSTAFWRE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-25-16-9-13(10-17(12-16)26-2)3-6-19(22)20-8-7-14-4-5-15(21(23)24)11-18(14)20/h3-6,9-12H,7-8H2,1-2H3/b6-3+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one?
(E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one has a molecular weight of 354.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 37161129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).