(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one

C19H18BrNO4 — CID 7280050

IUPAC(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one
SMILESCCCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccco2)c2cc(Br)ccc21
InChIInChI=1S/C19H18BrNO4/c1-2-9-21-17-8-5-13(20)11-16(17)19(24,18(21)23)12-14(22)6-7-15-4-3-10-25-15/h3-8,10-11,24H,2,9,12H2,1H3/b7-6+/t19-/m0/s1
InChIKeyQBHOKPFLDQAPCE-GHOSXJJBSA-N
MW404.26 g/mol
LogP3.66
Rot. Bonds6

About (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one

(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one (PubChem CID 7280050) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one
PubChem CID7280050
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one
SMILESCCCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccco2)c2cc(Br)ccc21
InChIInChI=1S/C19H18BrNO4/c1-2-9-21-17-8-5-13(20)11-16(17)19(24,18(21)23)12-14(22)6-7-15-4-3-10-25-15/h3-8,10-11,24H,2,9,12H2,1H3/b7-6+/t19-/m0/s1
InChIKeyQBHOKPFLDQAPCE-GHOSXJJBSA-N
XLogP3.66
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one
CID 1322583
(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 7280426
(3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one
CID 1320119
(3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one
CID 98242137
(3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one
CID 703155
3-[4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one
CID 2924778
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384
(3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 92997731
(3R)-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2190211
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045541
(3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045540
(3R)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-propylindol-2-one
CID 7275939

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one?
The IUPAC name of (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one (CID 7280050) is (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one?
The canonical SMILES for (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one is CCCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccco2)c2cc(Br)ccc21.
What is the InChIKey of (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one?
The InChIKey is QBHOKPFLDQAPCE-GHOSXJJBSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-2-9-21-17-8-5-13(20)11-16(17)19(24,18(21)23)12-14(22)6-7-15-4-3-10-25-15/h3-8,10-11,24H,2,9,12H2,1H3/b7-6+/t19-/m0/s1.
What are the key properties of (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one?
(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one has a molecular weight of 404.26 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one is sourced from PubChem (CID 7280050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).