(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one

C21H22BrNO4 — CID 41138573

IUPAC(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)c2ccccc2OC)c2cc(Br)ccc21
InChIInChI=1S/C21H22BrNO4/c1-3-4-11-23-17-10-9-14(22)12-16(17)21(26,20(23)25)13-18(24)15-7-5-6-8-19(15)27-2/h5-10,12,26H,3-4,11,13H2,1-2H3/t21-/m0/s1
InChIKeySRQSXDYDCPNLKR-NRFANRHFSA-N
MW432.31 g/mol
LogP4.07
Rot. Bonds7

About (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one

(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one (PubChem CID 41138573) has the molecular formula C21H22BrNO4 and a molecular weight of 432.31 g/mol. Its IUPAC name is (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
PubChem CID41138573
Molecular FormulaC21H22BrNO4
Molecular Weight432.31 g/mol
Exact Mass431.07
IUPAC Name(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)c2ccccc2OC)c2cc(Br)ccc21
InChIInChI=1S/C21H22BrNO4/c1-3-4-11-23-17-10-9-14(22)12-16(17)21(26,20(23)25)13-18(24)15-7-5-6-8-19(15)27-2/h5-10,12,26H,3-4,11,13H2,1-2H3/t21-/m0/s1
InChIKeySRQSXDYDCPNLKR-NRFANRHFSA-N
XLogP4.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 40873799
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 41138575
5-bromo-1-butyl-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 17077544
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 40873861
(3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7013959
5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 3419310
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98241999
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384
4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile
CID 2989913
(3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40873835
(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7281128
3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 45259112

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one (CID 41138573) is (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one is CCCCN1C(=O)[C@](O)(CC(=O)c2ccccc2OC)c2cc(Br)ccc21.
What is the InChIKey of (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one?
The InChIKey is SRQSXDYDCPNLKR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22BrNO4/c1-3-4-11-23-17-10-9-14(22)12-16(17)21(26,20(23)25)13-18(24)15-7-5-6-8-19(15)27-2/h5-10,12,26H,3-4,11,13H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one?
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one has a molecular weight of 432.31 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 41138573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).