5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one

C23H18BrNO3 — CID 3366863

IUPAC5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(O)(CC(=O)C=CC=Cc2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C23H18BrNO3/c1-2-14-25-21-13-12-18(24)15-20(21)23(28,22(25)27)16-19(26)11-7-6-10-17-8-4-3-5-9-17/h1,3-13,15,28H,14,16H2
InChIKeyHBTYZSWKAYJNKB-UHFFFAOYSA-N
MW436.31 g/mol
LogP3.85
Rot. Bonds6

About 5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one

5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one (PubChem CID 3366863) has the molecular formula C23H18BrNO3 and a molecular weight of 436.31 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one
PubChem CID3366863
Molecular FormulaC23H18BrNO3
Molecular Weight436.31 g/mol
Exact Mass435.05
IUPAC Name5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(O)(CC(=O)C=CC=Cc2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C23H18BrNO3/c1-2-14-25-21-13-12-18(24)15-20(21)23(28,22(25)27)16-19(26)11-7-6-10-17-8-4-3-5-9-17/h1,3-13,15,28H,14,16H2
InChIKeyHBTYZSWKAYJNKB-UHFFFAOYSA-N
XLogP3.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-3-[(Z)-2-oxo-4-phenylbut-3-enyl]-1-prop-2-ynylindol-2-one
CID 44784660
3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-prop-2-ynylindol-2-one
CID 3677494
(3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045540
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045541
5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131320
2-[(3R)-3-hydroxy-2-oxo-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-1-yl]acetamide
CID 92923619
(3R)-5-bromo-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 7013974
(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-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 3443629
3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one
CID 2914014
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
CID 27523916
1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one
CID 3487364

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one (CID 3366863) is 5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one is C#CCN1C(=O)C(O)(CC(=O)C=CC=Cc2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one?
The InChIKey is HBTYZSWKAYJNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO3/c1-2-14-25-21-13-12-18(24)15-20(21)23(28,22(25)27)16-19(26)11-7-6-10-17-8-4-3-5-9-17/h1,3-13,15,28H,14,16H2.
What are the key properties of 5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one?
5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one has a molecular weight of 436.31 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 3366863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).