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

C27H26N4O5 — CID 17088484

IUPAC3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
SMILESO=C(CC1(O)C(=O)N(CN2CCN(c3ccccc3)CC2)c2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H26N4O5/c32-25(20-7-6-10-22(17-20)31(35)36)18-27(34)23-11-4-5-12-24(23)30(26(27)33)19-28-13-15-29(16-14-28)21-8-2-1-3-9-21/h1-12,17,34H,13-16,18-19H2
InChIKeyGWZIGVYNTMXOMF-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.18
Rot. Bonds7

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

3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one (PubChem CID 17088484) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
PubChem CID17088484
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
SMILESO=C(CC1(O)C(=O)N(CN2CCN(c3ccccc3)CC2)c2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H26N4O5/c32-25(20-7-6-10-22(17-20)31(35)36)18-27(34)23-11-4-5-12-24(23)30(26(27)33)19-28-13-15-29(16-14-28)21-8-2-1-3-9-21/h1-12,17,34H,13-16,18-19H2
InChIKeyGWZIGVYNTMXOMF-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-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 17088485
(3R)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one
CID 7357496
1-ethyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2910407
(3R)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1316626
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 17088476
3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one
CID 3819208
3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 5127142
(3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one
CID 1265256
1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3254620
(3S)-3-[2-(3-aminophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1425627
(3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1425616
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-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
The IUPAC name of 3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one (CID 17088484) is 3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one.
What is the SMILES notation for 3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
The canonical SMILES for 3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one is O=C(CC1(O)C(=O)N(CN2CCN(c3ccccc3)CC2)c2ccccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
The InChIKey is GWZIGVYNTMXOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c32-25(20-7-6-10-22(17-20)31(35)36)18-27(34)23-11-4-5-12-24(23)30(26(27)33)19-28-13-15-29(16-14-28)21-8-2-1-3-9-21/h1-12,17,34H,13-16,18-19H2.
What are the key properties of 3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
3-hydroxy-3-[2-(3-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-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one is sourced from PubChem (CID 17088484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).