(E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C21H21N3O6S — CID 19258980

IUPAC(E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C21H21N3O6S/c25-21(8-3-16-1-4-18(5-2-16)24(26)27)23-10-9-17-15-19(6-7-20(17)23)31(28,29)22-11-13-30-14-12-22/h1-8,15H,9-14H2/b8-3+
InChIKeyBQBOYNDICBWMKW-FPYGCLRLSA-N
MW443.48 g/mol
LogP2.22
Rot. Bonds5

About (E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 19258980) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is (E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID19258980
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name(E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C21H21N3O6S/c25-21(8-3-16-1-4-18(5-2-16)24(26)27)23-10-9-17-15-19(6-7-20(17)23)31(28,29)22-11-13-30-14-12-22/h1-8,15H,9-14H2/b8-3+
InChIKeyBQBOYNDICBWMKW-FPYGCLRLSA-N
XLogP2.22
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-phenyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 55438489
(E)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 1108163
N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 1108162
1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one
CID 55491590
N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide
CID 26769636
3-methyl-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)butan-1-one
CID 19258890
N,N-dimethyl-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide
CID 37349622
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 42005812
2-ethyl-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)butan-1-one
CID 19258917
4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
CID 4044459
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 26769517
(E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 18206902

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 19258980) is (E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of (E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is BQBOYNDICBWMKW-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H21N3O6S/c25-21(8-3-16-1-4-18(5-2-16)24(26)27)23-10-9-17-15-19(6-7-20(17)23)31(28,29)22-11-13-30-14-12-22/h1-8,15H,9-14H2/b8-3+.
What are the key properties of (E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 443.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19258980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).