(3S)-3-(4-azidophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one

C22H14N4O2 — CID 178161983

IUPAC(3S)-3-(4-azidophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one
SMILESC#Cc1cccc2c1NC(=O)[C@]2(c1ccc(O)cc1)c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C22H14N4O2/c1-2-14-4-3-5-19-20(14)24-21(28)22(19,16-8-12-18(27)13-9-16)15-6-10-17(11-7-15)25-26-23/h1,3-13,27H,(H,24,28)/t22-/m0/s1
InChIKeySZUAFTWESBGIMZ-QFIPXVFZSA-N
MW366.38 g/mol
LogP4.60
Rot. Bonds3

About (3S)-3-(4-azidophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one

(3S)-3-(4-azidophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one (PubChem CID 178161983) has the molecular formula C22H14N4O2 and a molecular weight of 366.38 g/mol. Its IUPAC name is (3S)-3-(4-azidophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-(4-azidophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one
PubChem CID178161983
Molecular FormulaC22H14N4O2
Molecular Weight366.38 g/mol
Exact Mass366.11
IUPAC Name(3S)-3-(4-azidophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one
SMILESC#Cc1cccc2c1NC(=O)[C@]2(c1ccc(O)cc1)c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C22H14N4O2/c1-2-14-4-3-5-19-20(14)24-21(28)22(19,16-8-12-18(27)13-9-16)15-6-10-17(11-7-15)25-26-23/h1,3-13,27H,(H,24,28)/t22-/m0/s1
InChIKeySZUAFTWESBGIMZ-QFIPXVFZSA-N
XLogP4.60
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one
CID 178161939
3-(4-hydroxyphenyl)-3-(4-sulfanyloxyphenyl)-1H-indol-2-one
CID 57254489
3,3-bis(4-hydroxyphenyl)-1H-indol-2-one;2,4,6-trichloro-1,3,5-triazine
CID 88715344
3-(3,4-difluorophenyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one
CID 25061074
3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
CID 172554047
6,7-difluoro-3-(4-hydroxyphenyl)-3-(1-hydroxypyrazol-4-yl)-1H-indol-2-one
CID 25059514
1-(4-azidophenyl)-2-phenylethane-1,2-dione
CID 89499580
6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one
CID 172554036
5-fluoro-3,3-bis(4-hydroxyphenyl)-1H-indol-2-one
CID 11559077
1-azido-4-(18F)fluorobenzene
CID 15186747
1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one
CID 169008050
3-(4-hydroxyphenyl)-3-piperidin-4-yl-7-(trifluoromethyl)-1H-indol-2-one
CID 178162006

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-azidophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one?
The IUPAC name of (3S)-3-(4-azidophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one (CID 178161983) is (3S)-3-(4-azidophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one.
What is the SMILES notation for (3S)-3-(4-azidophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one?
The canonical SMILES for (3S)-3-(4-azidophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one is C#Cc1cccc2c1NC(=O)[C@]2(c1ccc(O)cc1)c1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of (3S)-3-(4-azidophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one?
The InChIKey is SZUAFTWESBGIMZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H14N4O2/c1-2-14-4-3-5-19-20(14)24-21(28)22(19,16-8-12-18(27)13-9-16)15-6-10-17(11-7-15)25-26-23/h1,3-13,27H,(H,24,28)/t22-/m0/s1.
What are the key properties of (3S)-3-(4-azidophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one?
(3S)-3-(4-azidophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one has a molecular weight of 366.38 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-azidophenyl)-7-ethynyl-3-(4-hydroxyphenyl)-1H-indol-2-one is sourced from PubChem (CID 178161983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).