1-benzyl-3-hydroxy-3-[2-oxo-2-(10H-phenothiazin-2-yl)ethyl]indol-2-one

C29H22N2O3S — CID 12777159

IUPAC1-benzyl-3-hydroxy-3-[2-oxo-2-(10H-phenothiazin-2-yl)ethyl]indol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C29H22N2O3S/c32-25(20-14-15-27-23(16-20)30-22-11-5-7-13-26(22)35-27)17-29(34)21-10-4-6-12-24(21)31(28(29)33)18-19-8-2-1-3-9-19/h1-16,30,34H,17-18H2
InChIKeyUGWFMSOCMXFOBR-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.90
Rot. Bonds5

About 1-benzyl-3-hydroxy-3-[2-oxo-2-(10H-phenothiazin-2-yl)ethyl]indol-2-one

1-benzyl-3-hydroxy-3-[2-oxo-2-(10H-phenothiazin-2-yl)ethyl]indol-2-one (PubChem CID 12777159) has the molecular formula C29H22N2O3S and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-benzyl-3-hydroxy-3-[2-oxo-2-(10H-phenothiazin-2-yl)ethyl]indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-hydroxy-3-[2-oxo-2-(10H-phenothiazin-2-yl)ethyl]indol-2-one
PubChem CID12777159
Molecular FormulaC29H22N2O3S
Molecular Weight478.57 g/mol
Exact Mass478.14
IUPAC Name1-benzyl-3-hydroxy-3-[2-oxo-2-(10H-phenothiazin-2-yl)ethyl]indol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C29H22N2O3S/c32-25(20-14-15-27-23(16-20)30-22-11-5-7-13-26(22)35-27)17-29(34)21-10-4-6-12-24(21)31(28(29)33)18-19-8-2-1-3-9-19/h1-16,30,34H,17-18H2
InChIKeyUGWFMSOCMXFOBR-UHFFFAOYSA-N
XLogP5.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 66523103
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 95244688
(3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 2210775
1-[(3-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3442140
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 45259055
1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 175205314
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 5127971
(3R)-1-[(3-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 95244675
1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 3708418

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-hydroxy-3-[2-oxo-2-(10H-phenothiazin-2-yl)ethyl]indol-2-one?
The IUPAC name of 1-benzyl-3-hydroxy-3-[2-oxo-2-(10H-phenothiazin-2-yl)ethyl]indol-2-one (CID 12777159) is 1-benzyl-3-hydroxy-3-[2-oxo-2-(10H-phenothiazin-2-yl)ethyl]indol-2-one.
What is the SMILES notation for 1-benzyl-3-hydroxy-3-[2-oxo-2-(10H-phenothiazin-2-yl)ethyl]indol-2-one?
The canonical SMILES for 1-benzyl-3-hydroxy-3-[2-oxo-2-(10H-phenothiazin-2-yl)ethyl]indol-2-one is O=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of 1-benzyl-3-hydroxy-3-[2-oxo-2-(10H-phenothiazin-2-yl)ethyl]indol-2-one?
The InChIKey is UGWFMSOCMXFOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3S/c32-25(20-14-15-27-23(16-20)30-22-11-5-7-13-26(22)35-27)17-29(34)21-10-4-6-12-24(21)31(28(29)33)18-19-8-2-1-3-9-19/h1-16,30,34H,17-18H2.
What are the key properties of 1-benzyl-3-hydroxy-3-[2-oxo-2-(10H-phenothiazin-2-yl)ethyl]indol-2-one?
1-benzyl-3-hydroxy-3-[2-oxo-2-(10H-phenothiazin-2-yl)ethyl]indol-2-one has a molecular weight of 478.57 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hydroxy-3-[2-oxo-2-(10H-phenothiazin-2-yl)ethyl]indol-2-one is sourced from PubChem (CID 12777159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).