(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

C26H29N3O6 — CID 23930220

IUPAC(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
SMILESC[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2cccc(N3CCCCC3=O)c2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C26H29N3O6/c1-18(7-3-5-14-30)26(33)22-16-21(29(34)35)11-12-23(22)28(25(26)32)17-19-8-6-9-20(15-19)27-13-4-2-10-24(27)31/h3,6-9,11-12,15-16,18,30,33H,2,4-5,10,13-14,17H2,1H3/b7-3+/t18-,26+/m1/s1
InChIKeyTWFIFTXDVUBFFP-LJXFPHAESA-N
MW479.53 g/mol
LogP3.42
Rot. Bonds8

About (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

(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 (PubChem CID 23930220) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23930220
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name(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
SMILESC[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2cccc(N3CCCCC3=O)c2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C26H29N3O6/c1-18(7-3-5-14-30)26(33)22-16-21(29(34)35)11-12-23(22)28(25(26)32)17-19-8-6-9-20(15-19)27-13-4-2-10-24(27)31/h3,6-9,11-12,15-16,18,30,33H,2,4-5,10,13-14,17H2,1H3/b7-3+/t18-,26+/m1/s1
InChIKeyTWFIFTXDVUBFFP-LJXFPHAESA-N
XLogP3.42
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.42
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'}

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Related Compounds

(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
(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
(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
(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
(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one
CID 23958026
[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
(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
(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)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
CID 23985743
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
CID 23902049

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2cccc(N3CCCCC3=O)c2)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-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one?
The InChIKey is TWFIFTXDVUBFFP-LJXFPHAESA-N. The full InChI is InChI=1S/C26H29N3O6/c1-18(7-3-5-14-30)26(33)22-16-21(29(34)35)11-12-23(22)28(25(26)32)17-19-8-6-9-20(15-19)27-13-4-2-10-24(27)31/h3,6-9,11-12,15-16,18,30,33H,2,4-5,10,13-14,17H2,1H3/b7-3+/t18-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.53 g/mol, XLogP of 3.42, 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-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23930220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).