(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

C25H27ClN2O4 — CID 23930215

IUPAC(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
SMILESC[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2cccc(N3CCCC3=O)c2)c2ccc(Cl)cc21
InChIInChI=1S/C25H27ClN2O4/c1-17(6-2-3-13-29)25(32)21-15-19(26)10-11-22(21)28(24(25)31)16-18-7-4-8-20(14-18)27-12-5-9-23(27)30/h2,4,6-8,10-11,14-15,17,29,32H,3,5,9,12-13,16H2,1H3/b6-2+/t17-,25+/m1/s1
InChIKeyHRCYSXWKDYDPQW-BTPIVCKTSA-N
MW454.95 g/mol
LogP3.78
Rot. Bonds7

About (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

(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 (PubChem CID 23930215) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23930215
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Name(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
SMILESC[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2cccc(N3CCCC3=O)c2)c2ccc(Cl)cc21
InChIInChI=1S/C25H27ClN2O4/c1-17(6-2-3-13-29)25(32)21-15-19(26)10-11-22(21)28(24(25)31)16-18-7-4-8-20(14-18)27-12-5-9-23(27)30/h2,4,6-8,10-11,14-15,17,29,32H,3,5,9,12-13,16H2,1H3/b6-2+/t17-,25+/m1/s1
InChIKeyHRCYSXWKDYDPQW-BTPIVCKTSA-N
XLogP3.78
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
(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)-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)-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-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
CID 23930220
(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
CID 23874353
(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
CID 23817881
(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
(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
CID 23759921
(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one
CID 23846376
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2cccc(N3CCCC3=O)c2)c2ccc(Cl)cc21.
What is the InChIKey of (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?
The InChIKey is HRCYSXWKDYDPQW-BTPIVCKTSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-17(6-2-3-13-29)25(32)21-15-19(26)10-11-22(21)28(24(25)31)16-18-7-4-8-20(14-18)27-12-5-9-23(27)30/h2,4,6-8,10-11,14-15,17,29,32H,3,5,9,12-13,16H2,1H3/b6-2+/t17-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.95 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23930215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).