(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one

C23H27N3O3 — CID 28924579

IUPAC(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one
SMILESCc1ccc(C(=O)C[C@@]2(O)C(=O)N(CN3CCN(C)CC3)c3ccccc32)cc1
InChIInChI=1S/C23H27N3O3/c1-17-7-9-18(10-8-17)21(27)15-23(29)19-5-3-4-6-20(19)26(22(23)28)16-25-13-11-24(2)12-14-25/h3-10,29H,11-16H2,1-2H3/t23-/m0/s1
InChIKeyXJVVHIGEKBTSJV-QHCPKHFHSA-N
MW393.49 g/mol
LogP2.01
Rot. Bonds5

About (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one

(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one (PubChem CID 28924579) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one
PubChem CID28924579
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one
SMILESCc1ccc(C(=O)C[C@@]2(O)C(=O)N(CN3CCN(C)CC3)c3ccccc32)cc1
InChIInChI=1S/C23H27N3O3/c1-17-7-9-18(10-8-17)21(27)15-23(29)19-5-3-4-6-20(19)26(22(23)28)16-25-13-11-24(2)12-14-25/h3-10,29H,11-16H2,1-2H3/t23-/m0/s1
InChIKeyXJVVHIGEKBTSJV-QHCPKHFHSA-N
XLogP2.01
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one
CID 1425972
(3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425987
3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
CID 17131195
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 17088476
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1419494
3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 2898172
(3R)-3-hydroxy-1-(morpholin-4-ylmethyl)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 7046085
3-hydroxy-1-(morpholin-4-ylmethyl)-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 3400220
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxy-3-phenacylindol-2-one
CID 17138914
(3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one
CID 9350109

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one (CID 28924579) is (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one is Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(CN3CCN(C)CC3)c3ccccc32)cc1.
What is the InChIKey of (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one?
The InChIKey is XJVVHIGEKBTSJV-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-17-7-9-18(10-8-17)21(27)15-23(29)19-5-3-4-6-20(19)26(22(23)28)16-25-13-11-24(2)12-14-25/h3-10,29H,11-16H2,1-2H3/t23-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one?
(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one has a molecular weight of 393.49 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one is sourced from PubChem (CID 28924579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).