(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one

C23H20ClNO3S — CID 40875194

IUPAC(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21)c1ccc(Cl)s1
InChIInChI=1S/C23H20ClNO3S/c24-21-13-12-20(29-21)19(26)15-23(28)17-10-4-5-11-18(17)25(22(23)27)14-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-13,28H,6,9,14-15H2/t23-/m0/s1
InChIKeyGMBFGQKMSXCRPC-QHCPKHFHSA-N
MW425.94 g/mol
LogP4.84
Rot. Bonds7

About (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one

(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one (PubChem CID 40875194) has the molecular formula C23H20ClNO3S and a molecular weight of 425.94 g/mol. Its IUPAC name is (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
PubChem CID40875194
Molecular FormulaC23H20ClNO3S
Molecular Weight425.94 g/mol
Exact Mass425.09
IUPAC Name(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21)c1ccc(Cl)s1
InChIInChI=1S/C23H20ClNO3S/c24-21-13-12-20(29-21)19(26)15-23(28)17-10-4-5-11-18(17)25(22(23)27)14-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-13,28H,6,9,14-15H2/t23-/m0/s1
InChIKeyGMBFGQKMSXCRPC-QHCPKHFHSA-N
XLogP4.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2956599
4-[3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
CID 2945711
4-[(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
CID 2196529
3-hydroxy-3-phenacyl-1-(3-phenylpropyl)indol-2-one
CID 3692201
(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2224257
(3R)-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1-(3-phenylpropyl)indol-2-one
CID 40875161
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 41339060
(3S)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)-1-(3-phenylpropyl)indol-2-one
CID 7281333
3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-1-(2-phenylethyl)indol-2-one
CID 2928474
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 3399275
3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 2938372
3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2909994

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one?
The IUPAC name of (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one (CID 40875194) is (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one.
What is the SMILES notation for (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one?
The canonical SMILES for (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one is O=C(C[C@@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21)c1ccc(Cl)s1.
What is the InChIKey of (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one?
The InChIKey is GMBFGQKMSXCRPC-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20ClNO3S/c24-21-13-12-20(29-21)19(26)15-23(28)17-10-4-5-11-18(17)25(22(23)27)14-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-13,28H,6,9,14-15H2/t23-/m0/s1.
What are the key properties of (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one?
(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one has a molecular weight of 425.94 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one is sourced from PubChem (CID 40875194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).