(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

C28H33N3O6 — CID 23874339

IUPAC(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
SMILESC[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2ccc(N3CCCCCCC3=O)cc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C28H33N3O6/c1-20(8-5-7-17-32)28(35)24-18-23(31(36)37)14-15-25(24)30(27(28)34)19-21-10-12-22(13-11-21)29-16-6-3-2-4-9-26(29)33/h5,8,10-15,18,20,32,35H,2-4,6-7,9,16-17,19H2,1H3/b8-5+/t20-,28+/m1/s1
InChIKeyXBHBULPGYQXDLX-TXQZNOPVSA-N
MW507.59 g/mol
LogP4.20
Rot. Bonds8

About (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

(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 (PubChem CID 23874339) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23874339
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name(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
SMILESC[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2ccc(N3CCCCCCC3=O)cc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C28H33N3O6/c1-20(8-5-7-17-32)28(35)24-18-23(31(36)37)14-15-25(24)30(27(28)34)19-21-10-12-22(13-11-21)29-16-6-3-2-4-9-26(29)33/h5,8,10-15,18,20,32,35H,2-4,6-7,9,16-17,19H2,1H3/b8-5+/t20-,28+/m1/s1
InChIKeyXBHBULPGYQXDLX-TXQZNOPVSA-N
XLogP4.20
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
CID 23902079
(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
CID 23902180
(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
CID 23930259
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
(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
CID 23788809
(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
CID 23930215
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2ccc(N3CCCCCCC3=O)cc2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (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?
The InChIKey is XBHBULPGYQXDLX-TXQZNOPVSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-20(8-5-7-17-32)28(35)24-18-23(31(36)37)14-15-25(24)30(27(28)34)19-21-10-12-22(13-11-21)29-16-6-3-2-4-9-26(29)33/h5,8,10-15,18,20,32,35H,2-4,6-7,9,16-17,19H2,1H3/b8-5+/t20-,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 507.59 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23874339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).