(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1H-indol-2-one

C20H26N2O5 — CID 23957789

IUPAC(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1H-indol-2-one
SMILESCOc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N1CCC[C@H]1CO)C(=O)N2
InChIInChI=1S/C20H26N2O5/c1-13(5-3-7-18(24)22-10-4-6-14(22)12-23)20(26)16-11-15(27-2)8-9-17(16)21-19(20)25/h3,5,8-9,11,13-14,23,26H,4,6-7,10,12H2,1-2H3,(H,21,25)/b5-3+/t13-,14-,20+/m0/s1
InChIKeyANACIIOOZJRLQV-NNBQIJGSSA-N
MW374.44 g/mol
LogP1.40
Rot. Bonds6

About (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1H-indol-2-one

(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1H-indol-2-one (PubChem CID 23957789) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1H-indol-2-one
PubChem CID23957789
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1H-indol-2-one
SMILESCOc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N1CCC[C@H]1CO)C(=O)N2
InChIInChI=1S/C20H26N2O5/c1-13(5-3-7-18(24)22-10-4-6-14(22)12-23)20(26)16-11-15(27-2)8-9-17(16)21-19(20)25/h3,5,8-9,11,13-14,23,26H,4,6-7,10,12H2,1-2H3,(H,21,25)/b5-3+/t13-,14-,20+/m0/s1
InChIKeyANACIIOOZJRLQV-NNBQIJGSSA-N
XLogP1.40
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-3-(4-hydroxybutylamino)-1-[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1H-indol-5-yl]-3,4-dihydroquinolin-2-one
CID 23901949
N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide
CID 23788892
N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23930313
N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-[(4-methoxybenzoyl)amino]-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23759841
(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1H-indol-2-one
CID 23957843
N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23930317
N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
CID 23985861
1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one
CID 23930200
(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-iodo-1-prop-2-enylindol-2-one
CID 23930001
methyl 5-[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate
CID 23985704
(2S)-2-hydroxy-N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]propanamide
CID 23846225
(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one
CID 23985862

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1H-indol-2-one?
The IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1H-indol-2-one (CID 23957789) is (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1H-indol-2-one.
What is the SMILES notation for (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1H-indol-2-one?
The canonical SMILES for (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1H-indol-2-one is COc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N1CCC[C@H]1CO)C(=O)N2.
What is the InChIKey of (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1H-indol-2-one?
The InChIKey is ANACIIOOZJRLQV-NNBQIJGSSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-13(5-3-7-18(24)22-10-4-6-14(22)12-23)20(26)16-11-15(27-2)8-9-17(16)21-19(20)25/h3,5,8-9,11,13-14,23,26H,4,6-7,10,12H2,1-2H3,(H,21,25)/b5-3+/t13-,14-,20+/m0/s1.
What are the key properties of (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1H-indol-2-one?
(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1H-indol-2-one has a molecular weight of 374.44 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1H-indol-2-one is sourced from PubChem (CID 23957789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).