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

C42H33NO5S — CID 126732610

IUPAC(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCOc1cc(-c2ccc3c(c2)C2CCCC2N3c2ccc3c(c2)-c2ccccc2C3(C)C)sc1/C=C1\C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C42H33NO5S/c1-42(2)32-9-5-4-7-25(32)28-19-24(13-15-33(28)42)43-34-10-6-8-26(34)29-17-22(12-16-35(29)43)37-21-36(48-3)38(49-37)20-31-39(44)27-14-11-23(41(46)47)18-30(27)40(31)45/h4-5,7,9,11-21,26,34H,6,8,10H2,1-3H3,(H,46,47)/b31-20+
InChIKeyXDCRWCAFRNHYHH-AJBULDERSA-N
MW663.79 g/mol
LogP9.68
Rot. Bonds5

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

(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 126732610) has the molecular formula C42H33NO5S and a molecular weight of 663.79 g/mol. Its IUPAC name is (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID126732610
Molecular FormulaC42H33NO5S
Molecular Weight663.79 g/mol
Exact Mass663.21
IUPAC Name(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCOc1cc(-c2ccc3c(c2)C2CCCC2N3c2ccc3c(c2)-c2ccccc2C3(C)C)sc1/C=C1\C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C42H33NO5S/c1-42(2)32-9-5-4-7-25(32)28-19-24(13-15-33(28)42)43-34-10-6-8-26(34)29-17-22(12-16-35(29)43)37-21-36(48-3)38(49-37)20-31-39(44)27-14-11-23(41(46)47)18-30(27)40(31)45/h4-5,7,9,11-21,26,34H,6,8,10H2,1-3H3,(H,46,47)/b31-20+
InChIKeyXDCRWCAFRNHYHH-AJBULDERSA-N
XLogP9.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.79
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 126732610) is (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is COc1cc(-c2ccc3c(c2)C2CCCC2N3c2ccc3c(c2)-c2ccccc2C3(C)C)sc1/C=C1\C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is XDCRWCAFRNHYHH-AJBULDERSA-N. The full InChI is InChI=1S/C42H33NO5S/c1-42(2)32-9-5-4-7-25(32)28-19-24(13-15-33(28)42)43-34-10-6-8-26(34)29-17-22(12-16-35(29)43)37-21-36(48-3)38(49-37)20-31-39(44)27-14-11-23(41(46)47)18-30(27)40(31)45/h4-5,7,9,11-21,26,34H,6,8,10H2,1-3H3,(H,46,47)/b31-20+.
What are the key properties of (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 663.79 g/mol, XLogP of 9.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 126732610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).