(2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid

C45H35NO6S — CID 126726816

IUPAC(2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCC1(C)c2ccccc2-c2cc(N3c4ccc(-c5sc(/C=C/C=C6/C(=O)c7ccc(C(=O)O)cc7C6=O)c6c5OCCO6)cc4C4CCCC43)ccc21
InChIInChI=1S/C45H35NO6S/c1-45(2)34-10-4-3-7-27(34)31-23-26(15-17-35(31)45)46-36-11-5-8-28(36)32-21-24(14-18-37(32)46)43-42-41(51-19-20-52-42)38(53-43)12-6-9-30-39(47)29-16-13-25(44(49)50)22-33(29)40(30)48/h3-4,6-7,9-10,12-18,21-23,28,36H,5,8,11,19-20H2,1-2H3,(H,49,50)/b12-6+,30-9-
InChIKeyJRTISDNYEHFQOL-NMUYOQQBSA-N
MW717.84 g/mol
LogP10.00
Rot. Bonds5

About (2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid

(2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 126726816) has the molecular formula C45H35NO6S and a molecular weight of 717.84 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID126726816
Molecular FormulaC45H35NO6S
Molecular Weight717.84 g/mol
Exact Mass717.22
IUPAC Name(2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCC1(C)c2ccccc2-c2cc(N3c4ccc(-c5sc(/C=C/C=C6/C(=O)c7ccc(C(=O)O)cc7C6=O)c6c5OCCO6)cc4C4CCCC43)ccc21
InChIInChI=1S/C45H35NO6S/c1-45(2)34-10-4-3-7-27(34)31-23-26(15-17-35(31)45)46-36-11-5-8-28(36)32-21-24(14-18-37(32)46)43-42-41(51-19-20-52-42)38(53-43)12-6-9-30-39(47)29-16-13-25(44(49)50)22-33(29)40(30)48/h3-4,6-7,9-10,12-18,21-23,28,36H,5,8,11,19-20H2,1-2H3,(H,49,50)/b12-6+,30-9-
InChIKeyJRTISDNYEHFQOL-NMUYOQQBSA-N
XLogP10.00
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.84
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze (2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid (CID 126726816) is (2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid is CC1(C)c2ccccc2-c2cc(N3c4ccc(-c5sc(/C=C/C=C6/C(=O)c7ccc(C(=O)O)cc7C6=O)c6c5OCCO6)cc4C4CCCC43)ccc21.
What is the InChIKey of (2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is JRTISDNYEHFQOL-NMUYOQQBSA-N. The full InChI is InChI=1S/C45H35NO6S/c1-45(2)34-10-4-3-7-27(34)31-23-26(15-17-35(31)45)46-36-11-5-8-28(36)32-21-24(14-18-37(32)46)43-42-41(51-19-20-52-42)38(53-43)12-6-9-30-39(47)29-16-13-25(44(49)50)22-33(29)40(30)48/h3-4,6-7,9-10,12-18,21-23,28,36H,5,8,11,19-20H2,1-2H3,(H,49,50)/b12-6+,30-9-.
What are the key properties of (2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid?
(2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 717.84 g/mol, XLogP of 10.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 126726816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).