(3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one

C24H20ClNO4 — CID 92997731

IUPAC(3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
SMILESCc1ccccc1CN1C(=O)[C@](O)(CC(=O)/C=C\c2ccco2)c2cc(Cl)ccc21
InChIInChI=1S/C24H20ClNO4/c1-16-5-2-3-6-17(16)15-26-22-11-8-18(25)13-21(22)24(29,23(26)28)14-19(27)9-10-20-7-4-12-30-20/h2-13,29H,14-15H2,1H3/b10-9-/t24-/m0/s1
InChIKeyWXQIBAFKVXDFFJ-DHSLYTQISA-N
MW421.88 g/mol
LogP4.65
Rot. Bonds6

About (3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one

(3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one (PubChem CID 92997731) has the molecular formula C24H20ClNO4 and a molecular weight of 421.88 g/mol. Its IUPAC name is (3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name(3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
PubChem CID92997731
Molecular FormulaC24H20ClNO4
Molecular Weight421.88 g/mol
Exact Mass421.11
IUPAC Name(3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
SMILESCc1ccccc1CN1C(=O)[C@](O)(CC(=O)/C=C\c2ccco2)c2cc(Cl)ccc21
InChIInChI=1S/C24H20ClNO4/c1-16-5-2-3-6-17(16)15-26-22-11-8-18(25)13-21(22)24(29,23(26)28)14-19(27)9-10-20-7-4-12-30-20/h2-13,29H,14-15H2,1H3/b10-9-/t24-/m0/s1
InChIKeyWXQIBAFKVXDFFJ-DHSLYTQISA-N
XLogP4.65
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.65
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)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one
CID 98242137
1-[(2-chlorophenyl)methyl]-3-[4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one
CID 2915076
5-chloro-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 66523007
(3S)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 40853253
5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 3850844
(3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 2364476
(3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 40875319
(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one
CID 7280050
(3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 40875410
(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 7280426
5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3807529
(3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one
CID 703155

Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one?
The IUPAC name of (3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one (CID 92997731) is (3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one.
What is the SMILES notation for (3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one?
The canonical SMILES for (3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one is Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)/C=C\c2ccco2)c2cc(Cl)ccc21.
What is the InChIKey of (3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one?
The InChIKey is WXQIBAFKVXDFFJ-DHSLYTQISA-N. The full InChI is InChI=1S/C24H20ClNO4/c1-16-5-2-3-6-17(16)15-26-22-11-8-18(25)13-21(22)24(29,23(26)28)14-19(27)9-10-20-7-4-12-30-20/h2-13,29H,14-15H2,1H3/b10-9-/t24-/m0/s1.
What are the key properties of (3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one?
(3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one has a molecular weight of 421.88 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one is sourced from PubChem (CID 92997731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).