(3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one

C21H21BrN2O4 — CID 1425616

IUPAC(3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21)c1cccc(Br)c1
InChIInChI=1S/C21H21BrN2O4/c22-16-5-3-4-15(12-16)19(25)13-21(27)17-6-1-2-7-18(17)24(20(21)26)14-23-8-10-28-11-9-23/h1-7,12,27H,8-11,13-14H2/t21-/m1/s1
InChIKeyJXZZDPSZEIIWSX-OAQYLSRUSA-N
MW445.31 g/mol
LogP2.55
Rot. Bonds5

About (3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one

(3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one (PubChem CID 1425616) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is (3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
PubChem CID1425616
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Name(3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21)c1cccc(Br)c1
InChIInChI=1S/C21H21BrN2O4/c22-16-5-3-4-15(12-16)19(25)13-21(27)17-6-1-2-7-18(17)24(20(21)26)14-23-8-10-28-11-9-23/h1-7,12,27H,8-11,13-14H2/t21-/m1/s1
InChIKeyJXZZDPSZEIIWSX-OAQYLSRUSA-N
XLogP2.55
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[2-(3-aminophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1425627
(3R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1419494
3-hydroxy-1-(morpholin-4-ylmethyl)-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 3400220
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1425650
3-hydroxy-1-(morpholin-4-ylmethyl)-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 3805745
(3R)-3-hydroxy-1-(morpholin-4-ylmethyl)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 7046085
3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 2924908
(3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1425662
5-bromo-3-hydroxy-3-phenacyl-1-(piperidin-1-ylmethyl)indol-2-one
CID 134119581
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxy-3-phenacylindol-2-one
CID 17138914
3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 2938372
(3S)-3-[2-(3-bromophenyl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 1425877

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one?
The IUPAC name of (3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one (CID 1425616) is (3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one.
What is the SMILES notation for (3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one?
The canonical SMILES for (3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one is O=C(C[C@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21)c1cccc(Br)c1.
What is the InChIKey of (3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one?
The InChIKey is JXZZDPSZEIIWSX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c22-16-5-3-4-15(12-16)19(25)13-21(27)17-6-1-2-7-18(17)24(20(21)26)14-23-8-10-28-11-9-23/h1-7,12,27H,8-11,13-14H2/t21-/m1/s1.
What are the key properties of (3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one?
(3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one has a molecular weight of 445.31 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one is sourced from PubChem (CID 1425616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).