(3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one

C27H21NO4 — CID 40853253

IUPAC(3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
SMILESO=C(/C=C/c1ccco1)C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C27H21NO4/c29-21(14-15-22-10-6-16-32-22)17-27(31)24-12-3-4-13-25(24)28(26(27)30)18-20-9-5-8-19-7-1-2-11-23(19)20/h1-16,31H,17-18H2/b15-14+/t27-/m0/s1
InChIKeyPHIDDHVJHGYWME-RTHBMQBDSA-N
MW423.47 g/mol
LogP4.84
Rot. Bonds6

About (3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one

(3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one (PubChem CID 40853253) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
PubChem CID40853253
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name(3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
SMILESO=C(/C=C/c1ccco1)C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C27H21NO4/c29-21(14-15-22-10-6-16-32-22)17-27(31)24-12-3-4-13-25(24)28(26(27)30)18-20-9-5-8-19-7-1-2-11-23(19)20/h1-16,31H,17-18H2/b15-14+/t27-/m0/s1
InChIKeyPHIDDHVJHGYWME-RTHBMQBDSA-N
XLogP4.84
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.84
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

1-[(2-chlorophenyl)methyl]-3-[4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one
CID 2915076
3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 2946406
(3R)-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2190211
(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
(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)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one
CID 98242137
(3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 2364476
(3S)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 41339172
(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 40873758
(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 41339036
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 1287714

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one?
The IUPAC name of (3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one (CID 40853253) is (3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one.
What is the SMILES notation for (3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one?
The canonical SMILES for (3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one is O=C(/C=C/c1ccco1)C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21.
What is the InChIKey of (3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one?
The InChIKey is PHIDDHVJHGYWME-RTHBMQBDSA-N. The full InChI is InChI=1S/C27H21NO4/c29-21(14-15-22-10-6-16-32-22)17-27(31)24-12-3-4-13-25(24)28(26(27)30)18-20-9-5-8-19-7-1-2-11-23(19)20/h1-16,31H,17-18H2/b15-14+/t27-/m0/s1.
What are the key properties of (3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one?
(3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one has a molecular weight of 423.47 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one is sourced from PubChem (CID 40853253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).