(3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one

C22H27N3O4S — CID 6239524

IUPAC(3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one
SMILESCCN1C(=O)/C(=C\c2cc(C)n(C)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H27N3O4S/c1-5-25-21-7-6-18(30(27,28)24-8-10-29-11-9-24)14-19(21)20(22(25)26)13-17-12-15(2)23(4)16(17)3/h6-7,12-14H,5,8-11H2,1-4H3/b20-13-
InChIKeyDXQOFBFEIMLZJY-MOSHPQCFSA-N
MW429.54 g/mol
LogP2.57
Rot. Bonds4

About (3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one

(3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one (PubChem CID 6239524) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is (3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one.

Molecular Properties

Compound Name(3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one
PubChem CID6239524
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name(3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one
SMILESCCN1C(=O)/C(=C\c2cc(C)n(C)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H27N3O4S/c1-5-25-21-7-6-18(30(27,28)24-8-10-29-11-9-24)14-19(21)20(22(25)26)13-17-12-15(2)23(4)16(17)3/h6-7,12-14H,5,8-11H2,1-4H3/b20-13-
InChIKeyDXQOFBFEIMLZJY-MOSHPQCFSA-N
XLogP2.57
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979876
(3Z)-3-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 6239507
3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979872
4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 6239506
(3Z)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 6239522
(3Z)-3-[[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 6239511
(3Z)-1-ethyl-3-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 6239459
(3Z)-3-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
CID 92525307
N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide
CID 6239449
1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one
CID 951638
1-ethyl-3-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 4979827
1-ethyl-3-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 4979808

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one?
The IUPAC name of (3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one (CID 6239524) is (3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one.
What is the SMILES notation for (3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one?
The canonical SMILES for (3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one is CCN1C(=O)/C(=C\c2cc(C)n(C)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of (3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one?
The InChIKey is DXQOFBFEIMLZJY-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-5-25-21-7-6-18(30(27,28)24-8-10-29-11-9-24)14-19(21)20(22(25)26)13-17-12-15(2)23(4)16(17)3/h6-7,12-14H,5,8-11H2,1-4H3/b20-13-.
What are the key properties of (3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one?
(3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one has a molecular weight of 429.54 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one is sourced from PubChem (CID 6239524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).