N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide

C28H27N3O6 — CID 23846386

IUPACN-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide
SMILESC[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2ccc(N(C=O)c3ccccc3)cc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C28H27N3O6/c1-20(7-5-6-16-32)28(35)25-17-24(31(36)37)14-15-26(25)29(27(28)34)18-21-10-12-23(13-11-21)30(19-33)22-8-3-2-4-9-22/h2-5,7-15,17,19-20,32,35H,6,16,18H2,1H3/b7-5+/t20-,28+/m1/s1
InChIKeyNOSOIPDMMOYTBU-FUPXWQDBSA-N
MW501.54 g/mol
LogP4.20
Rot. Bonds10

About N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide

N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide (PubChem CID 23846386) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide.

Molecular Properties

Compound NameN-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide
PubChem CID23846386
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC NameN-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide
SMILESC[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2ccc(N(C=O)c3ccccc3)cc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C28H27N3O6/c1-20(7-5-6-16-32)28(35)25-17-24(31(36)37)14-15-26(25)29(27(28)34)18-21-10-12-23(13-11-21)30(19-33)22-8-3-2-4-9-22/h2-5,7-15,17,19-20,32,35H,6,16,18H2,1H3/b7-5+/t20-,28+/m1/s1
InChIKeyNOSOIPDMMOYTBU-FUPXWQDBSA-N
XLogP4.20
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide with MolForge

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Related Compounds

5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
CID 23788808
(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
CID 23874339
(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
CID 23930220
(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
CID 23874252
(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
CID 23985886
4-amino-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzamide
CID 23846288
(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(4-iodophenyl)methyl]-5-nitroindol-2-one
CID 23902198
N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23985876
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
CID 23874290
[1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
CID 23985888
N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide
CID 23760028
(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one
CID 23930230

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide?
The IUPAC name of N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide (CID 23846386) is N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide.
What is the SMILES notation for N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide?
The canonical SMILES for N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide is C[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2ccc(N(C=O)c3ccccc3)cc2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide?
The InChIKey is NOSOIPDMMOYTBU-FUPXWQDBSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-20(7-5-6-16-32)28(35)25-17-24(31(36)37)14-15-26(25)29(27(28)34)18-21-10-12-23(13-11-21)30(19-33)22-8-3-2-4-9-22/h2-5,7-15,17,19-20,32,35H,6,16,18H2,1H3/b7-5+/t20-,28+/m1/s1.
What are the key properties of N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide?
N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide has a molecular weight of 501.54 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide is sourced from PubChem (CID 23846386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).