(3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one

C23H18ClNO4 — CID 98242137

IUPAC(3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one
SMILESO=C(/C=C\c1ccco1)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C23H18ClNO4/c24-17-8-11-21-20(13-17)23(28,14-18(26)9-10-19-7-4-12-29-19)22(27)25(21)15-16-5-2-1-3-6-16/h1-13,28H,14-15H2/b10-9-/t23-/m1/s1
InChIKeyZGJPZSCLCQVATJ-DJYGDJEFSA-N
MW407.85 g/mol
LogP4.34
Rot. Bonds6

About (3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one

(3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one (PubChem CID 98242137) has the molecular formula C23H18ClNO4 and a molecular weight of 407.85 g/mol. Its IUPAC name is (3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one
PubChem CID98242137
Molecular FormulaC23H18ClNO4
Molecular Weight407.85 g/mol
Exact Mass407.09
IUPAC Name(3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one
SMILESO=C(/C=C\c1ccco1)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C23H18ClNO4/c24-17-8-11-21-20(13-17)23(28,14-18(26)9-10-19-7-4-12-29-19)22(27)25(21)15-16-5-2-1-3-6-16/h1-13,28H,14-15H2/b10-9-/t23-/m1/s1
InChIKeyZGJPZSCLCQVATJ-DJYGDJEFSA-N
XLogP4.34
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 54.34
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

(3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 92997731
(3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 40875410
(3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 40875319
1-[(2-chlorophenyl)methyl]-3-[4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one
CID 2915076
(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one
CID 41339136
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2984461
(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one
CID 7280050
(3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 40853253
(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 7280426
(3R)-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2190211
(3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one
CID 1322583
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one?
The IUPAC name of (3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one (CID 98242137) is (3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one is O=C(/C=C\c1ccco1)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21.
What is the InChIKey of (3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one?
The InChIKey is ZGJPZSCLCQVATJ-DJYGDJEFSA-N. The full InChI is InChI=1S/C23H18ClNO4/c24-17-8-11-21-20(13-17)23(28,14-18(26)9-10-19-7-4-12-29-19)22(27)25(21)15-16-5-2-1-3-6-16/h1-13,28H,14-15H2/b10-9-/t23-/m1/s1.
What are the key properties of (3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one?
(3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one has a molecular weight of 407.85 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 98242137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).