3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one

C31H35N3O3 — CID 17088476

IUPAC3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
SMILESCC(C)(C)c1ccc(C(=O)CC2(O)C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)cc1
InChIInChI=1S/C31H35N3O3/c1-30(2,3)24-15-13-23(14-16-24)28(35)21-31(37)26-11-7-8-12-27(26)34(29(31)36)22-32-17-19-33(20-18-32)25-9-5-4-6-10-25/h4-16,37H,17-22H2,1-3H3
InChIKeyUMHRNSZGSJICCH-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.57
Rot. Bonds6

About 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one

3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one (PubChem CID 17088476) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
PubChem CID17088476
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
SMILESCC(C)(C)c1ccc(C(=O)CC2(O)C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)cc1
InChIInChI=1S/C31H35N3O3/c1-30(2,3)24-15-13-23(14-16-24)28(35)21-31(37)26-11-7-8-12-27(26)34(29(31)36)22-32-17-19-33(20-18-32)25-9-5-4-6-10-25/h4-16,37H,17-22H2,1-3H3
InChIKeyUMHRNSZGSJICCH-UHFFFAOYSA-N
XLogP4.57
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one with MolForge

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Related Compounds

3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 17088485
3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 17088484
(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one
CID 28924579
(3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425987
(3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2056627
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
CID 5212720
(3R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1419494
(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
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216204
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 1216234
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxy-3-phenacylindol-2-one
CID 17138914

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
The IUPAC name of 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one (CID 17088476) is 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one.
What is the SMILES notation for 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
The canonical SMILES for 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one is CC(C)(C)c1ccc(C(=O)CC2(O)C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)cc1.
What is the InChIKey of 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
The InChIKey is UMHRNSZGSJICCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-30(2,3)24-15-13-23(14-16-24)28(35)21-31(37)26-11-7-8-12-27(26)34(29(31)36)22-32-17-19-33(20-18-32)25-9-5-4-6-10-25/h4-16,37H,17-22H2,1-3H3.
What are the key properties of 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one has a molecular weight of 497.64 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one is sourced from PubChem (CID 17088476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).