(3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one

C17H12BrNO4 — CID 7013974

IUPAC(3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@@](O)(CC(=O)c2ccco2)c2cc(Br)ccc21
InChIInChI=1S/C17H12BrNO4/c1-2-7-19-13-6-5-11(18)9-12(13)17(22,16(19)21)10-14(20)15-4-3-8-23-15/h1,3-6,8-9,22H,7,10H2/t17-/m1/s1
InChIKeyRGNCCIVNSCVBAA-QGZVFWFLSA-N
MW374.19 g/mol
LogP2.48
Rot. Bonds4

About (3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one

(3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one (PubChem CID 7013974) has the molecular formula C17H12BrNO4 and a molecular weight of 374.19 g/mol. Its IUPAC name is (3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
PubChem CID7013974
Molecular FormulaC17H12BrNO4
Molecular Weight374.19 g/mol
Exact Mass372.99
IUPAC Name(3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@@](O)(CC(=O)c2ccco2)c2cc(Br)ccc21
InChIInChI=1S/C17H12BrNO4/c1-2-7-19-13-6-5-11(18)9-12(13)17(22,16(19)21)10-14(20)15-4-3-8-23-15/h1,3-6,8-9,22H,7,10H2/t17-/m1/s1
InChIKeyRGNCCIVNSCVBAA-QGZVFWFLSA-N
XLogP2.48
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2938960
(3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 40918699
5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 3443629
(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40878298
(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]-1-prop-2-ynylindol-2-one
CID 1290348
5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2938115
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2984461
5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one
CID 3366863
(3R)-1-benzyl-5-bromo-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1255841
(3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 124536071
5-chloro-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131287
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077849

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The IUPAC name of (3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one (CID 7013974) is (3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The canonical SMILES for (3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one is C#CCN1C(=O)[C@@](O)(CC(=O)c2ccco2)c2cc(Br)ccc21.
What is the InChIKey of (3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The InChIKey is RGNCCIVNSCVBAA-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H12BrNO4/c1-2-7-19-13-6-5-11(18)9-12(13)17(22,16(19)21)10-14(20)15-4-3-8-23-15/h1,3-6,8-9,22H,7,10H2/t17-/m1/s1.
What are the key properties of (3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
(3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one has a molecular weight of 374.19 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 7013974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).