(2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid

C25H25NO5S2 — CID 89289401

IUPAC(2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid
SMILESCCCN1/C(=C/C=C/C=C2/C(=O)c3ccccc3S2(=O)=O)C(C)(C)c2cc(S(=O)O)ccc21
InChIInChI=1S/C25H25NO5S2/c1-4-15-26-20-14-13-17(32(28)29)16-19(20)25(2,3)23(26)12-8-7-11-22-24(27)18-9-5-6-10-21(18)33(22,30)31/h5-14,16H,4,15H2,1-3H3,(H,28,29)/b8-7+,22-11-,23-12+
InChIKeyPMADDTUAJMAXQY-KLPCMQQESA-N
MW483.61 g/mol
LogP4.77
Rot. Bonds5

About (2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid

(2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid (PubChem CID 89289401) has the molecular formula C25H25NO5S2 and a molecular weight of 483.61 g/mol. Its IUPAC name is (2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid.

Molecular Properties

Compound Name(2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid
PubChem CID89289401
Molecular FormulaC25H25NO5S2
Molecular Weight483.61 g/mol
Exact Mass483.12
IUPAC Name(2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid
SMILESCCCN1/C(=C/C=C/C=C2/C(=O)c3ccccc3S2(=O)=O)C(C)(C)c2cc(S(=O)O)ccc21
InChIInChI=1S/C25H25NO5S2/c1-4-15-26-20-14-13-17(32(28)29)16-19(20)25(2,3)23(26)12-8-7-11-22-24(27)18-9-5-6-10-21(18)33(22,30)31/h5-14,16H,4,15H2,1-3H3,(H,28,29)/b8-7+,22-11-,23-12+
InChIKeyPMADDTUAJMAXQY-KLPCMQQESA-N
XLogP4.77
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-3,3-dimethyl-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indol-1-yl]propane-1-sulfonic acid
CID 173135361
sodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride
CID 173135019
(2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
CID 12067740
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid
CID 142081905
2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium
CID 58160842
(2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid
CID 122536716
3,3,5-trimethyl-1-propylindol-2-one
CID 69481776
(2Z)-2-[(Z,4Z)-4-(10,10-dimethylpyrido[1,2-a]indol-8-ylidene)-2-fluorobut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
CID 25156259
10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one
CID 177407709
(2E)-3,3-dimethyl-2-[(E,4Z)-4-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]but-2-enylidene]-1-(2-sulfoethyl)indole-5-sulfonic acid
CID 25255026
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976

Frequently Asked Questions

What is the IUPAC name of (2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid?
The IUPAC name of (2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid (CID 89289401) is (2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid.
What is the SMILES notation for (2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid?
The canonical SMILES for (2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid is CCCN1/C(=C/C=C/C=C2/C(=O)c3ccccc3S2(=O)=O)C(C)(C)c2cc(S(=O)O)ccc21.
What is the InChIKey of (2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid?
The InChIKey is PMADDTUAJMAXQY-KLPCMQQESA-N. The full InChI is InChI=1S/C25H25NO5S2/c1-4-15-26-20-14-13-17(32(28)29)16-19(20)25(2,3)23(26)12-8-7-11-22-24(27)18-9-5-6-10-21(18)33(22,30)31/h5-14,16H,4,15H2,1-3H3,(H,28,29)/b8-7+,22-11-,23-12+.
What are the key properties of (2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid?
(2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid has a molecular weight of 483.61 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid is sourced from PubChem (CID 89289401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).