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

C27H26N4O5 — CID 17088485

IUPAC3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
SMILESO=C(CC1(O)C(=O)N(CN2CCN(c3ccccc3)CC2)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H26N4O5/c32-25(20-10-12-22(13-11-20)31(35)36)18-27(34)23-8-4-5-9-24(23)30(26(27)33)19-28-14-16-29(17-15-28)21-6-2-1-3-7-21/h1-13,34H,14-19H2
InChIKeyKJROKRVKLBEWRR-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.18
Rot. Bonds7

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

3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one (PubChem CID 17088485) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
PubChem CID17088485
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
SMILESO=C(CC1(O)C(=O)N(CN2CCN(c3ccccc3)CC2)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H26N4O5/c32-25(20-10-12-22(13-11-20)31(35)36)18-27(34)23-8-4-5-9-24(23)30(26(27)33)19-28-14-16-29(17-15-28)21-6-2-1-3-7-21/h1-13,34H,14-19H2
InChIKeyKJROKRVKLBEWRR-UHFFFAOYSA-N
XLogP3.18
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 17088484
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 17088476
(3R)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one
CID 7357496
3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 2924926
3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3439472
(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 6927066
(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one
CID 28924579
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40874850
(3R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1419494
(3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425987
(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one
CID 1425972
3-hydroxy-1-(naphthalen-2-ylmethyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17078032

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
The IUPAC name of 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one (CID 17088485) is 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one.
What is the SMILES notation for 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
The canonical SMILES for 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one is O=C(CC1(O)C(=O)N(CN2CCN(c3ccccc3)CC2)c2ccccc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
The InChIKey is KJROKRVKLBEWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c32-25(20-10-12-22(13-11-20)31(35)36)18-27(34)23-8-4-5-9-24(23)30(26(27)33)19-28-14-16-29(17-15-28)21-6-2-1-3-7-21/h1-13,34H,14-19H2.
What are the key properties of 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one has a molecular weight of 486.53 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one is sourced from PubChem (CID 17088485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).