1-ethyl-2-methylidene-5-[(2S)-2-[(1-(111C)methyltriazol-4-yl)methoxymethyl]pyrrolidin-1-yl]sulfonylindol-3-one

C20H25N5O4S — CID 58384195

IUPAC1-ethyl-2-methylidene-5-[(2S)-2-[(1-(111C)methyltriazol-4-yl)methoxymethyl]pyrrolidin-1-yl]sulfonylindol-3-one
SMILESC=C1C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COCc3cn([11CH3])nn3)ccc2N1CC
InChIInChI=1S/C20H25N5O4S/c1-4-24-14(2)20(26)18-10-17(7-8-19(18)24)30(27,28)25-9-5-6-16(25)13-29-12-15-11-23(3)22-21-15/h7-8,10-11,16H,2,4-6,9,12-13H2,1,3H3/t16-/m0/s1/i3-1
InChIKeySFFXVQORADUNSS-NAZUFDMFSA-N
MW430.52 g/mol
LogP1.72
Rot. Bonds7

About 1-ethyl-2-methylidene-5-[(2S)-2-[(1-(111C)methyltriazol-4-yl)methoxymethyl]pyrrolidin-1-yl]sulfonylindol-3-one

1-ethyl-2-methylidene-5-[(2S)-2-[(1-(111C)methyltriazol-4-yl)methoxymethyl]pyrrolidin-1-yl]sulfonylindol-3-one (PubChem CID 58384195) has the molecular formula C20H25N5O4S and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-ethyl-2-methylidene-5-[(2S)-2-[(1-(111C)methyltriazol-4-yl)methoxymethyl]pyrrolidin-1-yl]sulfonylindol-3-one.

Molecular Properties

Compound Name1-ethyl-2-methylidene-5-[(2S)-2-[(1-(111C)methyltriazol-4-yl)methoxymethyl]pyrrolidin-1-yl]sulfonylindol-3-one
PubChem CID58384195
Molecular FormulaC20H25N5O4S
Molecular Weight430.52 g/mol
Exact Mass430.17
IUPAC Name1-ethyl-2-methylidene-5-[(2S)-2-[(1-(111C)methyltriazol-4-yl)methoxymethyl]pyrrolidin-1-yl]sulfonylindol-3-one
SMILESC=C1C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COCc3cn([11CH3])nn3)ccc2N1CC
InChIInChI=1S/C20H25N5O4S/c1-4-24-14(2)20(26)18-10-17(7-8-19(18)24)30(27,28)25-9-5-6-16(25)13-29-12-15-11-23(3)22-21-15/h7-8,10-11,16H,2,4-6,9,12-13H2,1,3H3/t16-/m0/s1/i3-1
InChIKeySFFXVQORADUNSS-NAZUFDMFSA-N
XLogP1.72
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-5-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 71583080
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CID 71582975
1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 11647018
5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione
CID 22456680
5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione
CID 68907020
(2S)-1-(3-chlorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine
CID 141047061
1-benzyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 11576540
1-benzyl-5-[2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 68936208
8-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
CID 11639726
1-[2-(4-iodophenyl)ethyl]-5-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 11678833
1-(3,4-dichlorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine
CID 3718020
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CID 110869990

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methylidene-5-[(2S)-2-[(1-(111C)methyltriazol-4-yl)methoxymethyl]pyrrolidin-1-yl]sulfonylindol-3-one?
The IUPAC name of 1-ethyl-2-methylidene-5-[(2S)-2-[(1-(111C)methyltriazol-4-yl)methoxymethyl]pyrrolidin-1-yl]sulfonylindol-3-one (CID 58384195) is 1-ethyl-2-methylidene-5-[(2S)-2-[(1-(111C)methyltriazol-4-yl)methoxymethyl]pyrrolidin-1-yl]sulfonylindol-3-one.
What is the SMILES notation for 1-ethyl-2-methylidene-5-[(2S)-2-[(1-(111C)methyltriazol-4-yl)methoxymethyl]pyrrolidin-1-yl]sulfonylindol-3-one?
The canonical SMILES for 1-ethyl-2-methylidene-5-[(2S)-2-[(1-(111C)methyltriazol-4-yl)methoxymethyl]pyrrolidin-1-yl]sulfonylindol-3-one is C=C1C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COCc3cn([11CH3])nn3)ccc2N1CC.
What is the InChIKey of 1-ethyl-2-methylidene-5-[(2S)-2-[(1-(111C)methyltriazol-4-yl)methoxymethyl]pyrrolidin-1-yl]sulfonylindol-3-one?
The InChIKey is SFFXVQORADUNSS-NAZUFDMFSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-4-24-14(2)20(26)18-10-17(7-8-19(18)24)30(27,28)25-9-5-6-16(25)13-29-12-15-11-23(3)22-21-15/h7-8,10-11,16H,2,4-6,9,12-13H2,1,3H3/t16-/m0/s1/i3-1.
What are the key properties of 1-ethyl-2-methylidene-5-[(2S)-2-[(1-(111C)methyltriazol-4-yl)methoxymethyl]pyrrolidin-1-yl]sulfonylindol-3-one?
1-ethyl-2-methylidene-5-[(2S)-2-[(1-(111C)methyltriazol-4-yl)methoxymethyl]pyrrolidin-1-yl]sulfonylindol-3-one has a molecular weight of 430.52 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methylidene-5-[(2S)-2-[(1-(111C)methyltriazol-4-yl)methoxymethyl]pyrrolidin-1-yl]sulfonylindol-3-one is sourced from PubChem (CID 58384195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).