(3E)-5-amino-3-[(1,2-dimethylindol-3-yl)methylidene]-1H-indol-2-one;bis((3Z)-5-amino-3-[(1,5-dimethylindol-3-yl)methylidene]-1H-indol-2-one);tris(sulfur dioxide)

C57H51N9O9S3 — CID 167588037

IUPAC(3E)-5-amino-3-[(1,2-dimethylindol-3-yl)methylidene]-1H-indol-2-one;bis((3Z)-5-amino-3-[(1,5-dimethylindol-3-yl)methylidene]-1H-indol-2-one);tris(sulfur dioxide)
SMILESCc1c(/C=C2/C(=O)Nc3ccc(N)cc32)c2ccccc2n1C.Cc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(N)cc31)cn2C.Cc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(N)cc31)cn2C.O=S=O.O=S=O.O=S=O
InChIInChI=1S/3C19H17N3O.3O2S/c2*1-11-3-6-18-14(7-11)12(10-22(18)2)8-16-15-9-13(20)4-5-17(15)21-19(16)23;1-11-14(13-5-3-4-6-18(13)22(11)2)10-16-15-9-12(20)7-8-17(15)21-19(16)23;3*1-3-2/h3*3-10H,20H2,1-2H3,(H,21,23);;;/b2*16-8-;16-10+;;;
InChIKeyIBAHMWABSRDWFV-ZDSYMGASSA-N
MW1102.29 g/mol
LogP8.67
Rot. Bonds3

About (3E)-5-amino-3-[(1,2-dimethylindol-3-yl)methylidene]-1H-indol-2-one;bis((3Z)-5-amino-3-[(1,5-dimethylindol-3-yl)methylidene]-1H-indol-2-one);tris(sulfur dioxide)

(3E)-5-amino-3-[(1,2-dimethylindol-3-yl)methylidene]-1H-indol-2-one;bis((3Z)-5-amino-3-[(1,5-dimethylindol-3-yl)methylidene]-1H-indol-2-one);tris(sulfur dioxide) (PubChem CID 167588037) has the molecular formula C57H51N9O9S3 and a molecular weight of 1102.29 g/mol. Its IUPAC name is (3E)-5-amino-3-[(1,2-dimethylindol-3-yl)methylidene]-1H-indol-2-one;bis((3Z)-5-amino-3-[(1,5-dimethylindol-3-yl)methylidene]-1H-indol-2-one);tris(sulfur dioxide).

Molecular Properties

Compound Name(3E)-5-amino-3-[(1,2-dimethylindol-3-yl)methylidene]-1H-indol-2-one;bis((3Z)-5-amino-3-[(1,5-dimethylindol-3-yl)methylidene]-1H-indol-2-one);tris(sulfur dioxide)
PubChem CID167588037
Molecular FormulaC57H51N9O9S3
Molecular Weight1102.29 g/mol
Exact Mass1101.30
IUPAC Name(3E)-5-amino-3-[(1,2-dimethylindol-3-yl)methylidene]-1H-indol-2-one;bis((3Z)-5-amino-3-[(1,5-dimethylindol-3-yl)methylidene]-1H-indol-2-one);tris(sulfur dioxide)
SMILESCc1c(/C=C2/C(=O)Nc3ccc(N)cc32)c2ccccc2n1C.Cc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(N)cc31)cn2C.Cc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(N)cc31)cn2C.O=S=O.O=S=O.O=S=O
InChIInChI=1S/3C19H17N3O.3O2S/c2*1-11-3-6-18-14(7-11)12(10-22(18)2)8-16-15-9-13(20)4-5-17(15)21-19(16)23;1-11-14(13-5-3-4-6-18(13)22(11)2)10-16-15-9-12(20)7-8-17(15)21-19(16)23;3*1-3-2/h3*3-10H,20H2,1-2H3,(H,21,23);;;/b2*16-8-;16-10+;;;
InChIKeyIBAHMWABSRDWFV-ZDSYMGASSA-N
XLogP8.67
TPSA282.57 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001102.29
LogP ≤ 58.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one
CID 58843036
(3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one
CID 112979063
3-[(1-ethylindol-3-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 67114937
5-[(1-methylindol-3-yl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1410188
1,5-dimethylindole-3-carbaldehyde
CID 1419073
(3E)-5-amino-3-[(2,5-dihydroxyphenyl)methylidene]-1H-indol-2-one
CID 143061968
5-[(1,2-dimethylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91213032
5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1336125
(3E)-5-amino-3-(furan-2-ylmethylidene)-1H-indol-2-one
CID 71680549
3-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-1H-indol-2-one
CID 3958106
2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 135531721
(3E)-5-methyl-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one
CID 137317454

Frequently Asked Questions

What is the IUPAC name of (3E)-5-amino-3-[(1,2-dimethylindol-3-yl)methylidene]-1H-indol-2-one;bis((3Z)-5-amino-3-[(1,5-dimethylindol-3-yl)methylidene]-1H-indol-2-one);tris(sulfur dioxide)?
The IUPAC name of (3E)-5-amino-3-[(1,2-dimethylindol-3-yl)methylidene]-1H-indol-2-one;bis((3Z)-5-amino-3-[(1,5-dimethylindol-3-yl)methylidene]-1H-indol-2-one);tris(sulfur dioxide) (CID 167588037) is (3E)-5-amino-3-[(1,2-dimethylindol-3-yl)methylidene]-1H-indol-2-one;bis((3Z)-5-amino-3-[(1,5-dimethylindol-3-yl)methylidene]-1H-indol-2-one);tris(sulfur dioxide).
What is the SMILES notation for (3E)-5-amino-3-[(1,2-dimethylindol-3-yl)methylidene]-1H-indol-2-one;bis((3Z)-5-amino-3-[(1,5-dimethylindol-3-yl)methylidene]-1H-indol-2-one);tris(sulfur dioxide)?
The canonical SMILES for (3E)-5-amino-3-[(1,2-dimethylindol-3-yl)methylidene]-1H-indol-2-one;bis((3Z)-5-amino-3-[(1,5-dimethylindol-3-yl)methylidene]-1H-indol-2-one);tris(sulfur dioxide) is Cc1c(/C=C2/C(=O)Nc3ccc(N)cc32)c2ccccc2n1C.Cc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(N)cc31)cn2C.Cc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(N)cc31)cn2C.O=S=O.O=S=O.O=S=O.
What is the InChIKey of (3E)-5-amino-3-[(1,2-dimethylindol-3-yl)methylidene]-1H-indol-2-one;bis((3Z)-5-amino-3-[(1,5-dimethylindol-3-yl)methylidene]-1H-indol-2-one);tris(sulfur dioxide)?
The InChIKey is IBAHMWABSRDWFV-ZDSYMGASSA-N. The full InChI is InChI=1S/3C19H17N3O.3O2S/c2*1-11-3-6-18-14(7-11)12(10-22(18)2)8-16-15-9-13(20)4-5-17(15)21-19(16)23;1-11-14(13-5-3-4-6-18(13)22(11)2)10-16-15-9-12(20)7-8-17(15)21-19(16)23;3*1-3-2/h3*3-10H,20H2,1-2H3,(H,21,23);;;/b2*16-8-;16-10+;;;.
What are the key properties of (3E)-5-amino-3-[(1,2-dimethylindol-3-yl)methylidene]-1H-indol-2-one;bis((3Z)-5-amino-3-[(1,5-dimethylindol-3-yl)methylidene]-1H-indol-2-one);tris(sulfur dioxide)?
(3E)-5-amino-3-[(1,2-dimethylindol-3-yl)methylidene]-1H-indol-2-one;bis((3Z)-5-amino-3-[(1,5-dimethylindol-3-yl)methylidene]-1H-indol-2-one);tris(sulfur dioxide) has a molecular weight of 1102.29 g/mol, XLogP of 8.67, 3 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-amino-3-[(1,2-dimethylindol-3-yl)methylidene]-1H-indol-2-one;bis((3Z)-5-amino-3-[(1,5-dimethylindol-3-yl)methylidene]-1H-indol-2-one);tris(sulfur dioxide) is sourced from PubChem (CID 167588037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).