(2E)-2-[[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)-1,9-dibutoxydibenzothiophen-3-yl]-4-butoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

C50H49NO7S2 — CID 142314859

IUPAC(2E)-2-[[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)-1,9-dibutoxydibenzothiophen-3-yl]-4-butoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCCCCOc1cc(/C=C2\C(=O)c3ccc(C(=O)O)cc3C2=O)sc1-c1cc(OCCCC)c2c(c1)sc1cc(N3c4ccccc4C4CCCC43)cc(OCCCC)c12
InChIInChI=1S/C50H49NO7S2/c1-4-7-19-56-40-23-30(49-42(58-21-9-6-3)28-32(59-49)27-37-47(52)35-18-17-29(50(54)55)22-36(35)48(37)53)24-43-45(40)46-41(57-20-8-5-2)25-31(26-44(46)60-43)51-38-15-11-10-13-33(38)34-14-12-16-39(34)51/h10-11,13,15,17-18,22-28,34,39H,4-9,12,14,16,19-21H2,1-3H3,(H,54,55)/b37-27+
InChIKeyZBJHJSFRIVDEMU-NXEFEZKASA-N
MW840.08 g/mol
LogP13.27
Rot. Bonds16

About (2E)-2-[[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)-1,9-dibutoxydibenzothiophen-3-yl]-4-butoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

(2E)-2-[[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)-1,9-dibutoxydibenzothiophen-3-yl]-4-butoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 142314859) has the molecular formula C50H49NO7S2 and a molecular weight of 840.08 g/mol. Its IUPAC name is (2E)-2-[[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)-1,9-dibutoxydibenzothiophen-3-yl]-4-butoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)-1,9-dibutoxydibenzothiophen-3-yl]-4-butoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID142314859
Molecular FormulaC50H49NO7S2
Molecular Weight840.08 g/mol
Exact Mass839.30
IUPAC Name(2E)-2-[[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)-1,9-dibutoxydibenzothiophen-3-yl]-4-butoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCCCCOc1cc(/C=C2\C(=O)c3ccc(C(=O)O)cc3C2=O)sc1-c1cc(OCCCC)c2c(c1)sc1cc(N3c4ccccc4C4CCCC43)cc(OCCCC)c12
InChIInChI=1S/C50H49NO7S2/c1-4-7-19-56-40-23-30(49-42(58-21-9-6-3)28-32(59-49)27-37-47(52)35-18-17-29(50(54)55)22-36(35)48(37)53)24-43-45(40)46-41(57-20-8-5-2)25-31(26-44(46)60-43)51-38-15-11-10-13-33(38)34-14-12-16-39(34)51/h10-11,13,15,17-18,22-28,34,39H,4-9,12,14,16,19-21H2,1-3H3,(H,54,55)/b37-27+
InChIKeyZBJHJSFRIVDEMU-NXEFEZKASA-N
XLogP13.27
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.08
LogP ≤ 513.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2E)-2-[[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)-1,9-dibutoxydibenzothiophen-3-yl]-4-butoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid with MolForge

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Related Compounds

CID 164143156
CID 164143156
CID 126726755
CID 126726755
CID 126726772
CID 126726772
CID 142314861
CID 142314861
CID 142314876
CID 142314876
CID 142314894
CID 142314894
CID 163470191
CID 163470191
CID 163833302
CID 163833302

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)-1,9-dibutoxydibenzothiophen-3-yl]-4-butoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)-1,9-dibutoxydibenzothiophen-3-yl]-4-butoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 142314859) is (2E)-2-[[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)-1,9-dibutoxydibenzothiophen-3-yl]-4-butoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)-1,9-dibutoxydibenzothiophen-3-yl]-4-butoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)-1,9-dibutoxydibenzothiophen-3-yl]-4-butoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is CCCCOc1cc(/C=C2\C(=O)c3ccc(C(=O)O)cc3C2=O)sc1-c1cc(OCCCC)c2c(c1)sc1cc(N3c4ccccc4C4CCCC43)cc(OCCCC)c12.
What is the InChIKey of (2E)-2-[[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)-1,9-dibutoxydibenzothiophen-3-yl]-4-butoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is ZBJHJSFRIVDEMU-NXEFEZKASA-N. The full InChI is InChI=1S/C50H49NO7S2/c1-4-7-19-56-40-23-30(49-42(58-21-9-6-3)28-32(59-49)27-37-47(52)35-18-17-29(50(54)55)22-36(35)48(37)53)24-43-45(40)46-41(57-20-8-5-2)25-31(26-44(46)60-43)51-38-15-11-10-13-33(38)34-14-12-16-39(34)51/h10-11,13,15,17-18,22-28,34,39H,4-9,12,14,16,19-21H2,1-3H3,(H,54,55)/b37-27+.
What are the key properties of (2E)-2-[[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)-1,9-dibutoxydibenzothiophen-3-yl]-4-butoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)-1,9-dibutoxydibenzothiophen-3-yl]-4-butoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 840.08 g/mol, XLogP of 13.27, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)-1,9-dibutoxydibenzothiophen-3-yl]-4-butoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 142314859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).