(2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-3-oxo-1H-indene-5-carboxylic acid

C42H33NO5S — CID 163833302

IUPAC(2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-3-oxo-1H-indene-5-carboxylic acid
SMILESCOc1c(/C=C2\Cc3ccc(C(=O)O)cc3C2=O)ccc2c1sc1c(OC)c(N3c4ccc(-c5ccccc5)cc4C4CCCC43)ccc12
InChIInChI=1S/C42H33NO5S/c1-47-38-26(20-28-19-25-11-12-27(42(45)46)22-32(25)37(28)44)13-15-30-31-16-18-36(39(48-2)41(31)49-40(30)38)43-34-10-6-9-29(34)33-21-24(14-17-35(33)43)23-7-4-3-5-8-23/h3-5,7-8,11-18,20-22,29,34H,6,9-10,19H2,1-2H3,(H,45,46)/b28-20+
InChIKeyOFOJASYHPBIHMT-VFCFBJKWSA-N
MW663.79 g/mol
LogP10.05
Rot. Bonds6

About (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-3-oxo-1H-indene-5-carboxylic acid

(2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-3-oxo-1H-indene-5-carboxylic acid (PubChem CID 163833302) has the molecular formula C42H33NO5S and a molecular weight of 663.79 g/mol. Its IUPAC name is (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-3-oxo-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-3-oxo-1H-indene-5-carboxylic acid
PubChem CID163833302
Molecular FormulaC42H33NO5S
Molecular Weight663.79 g/mol
Exact Mass663.21
IUPAC Name(2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-3-oxo-1H-indene-5-carboxylic acid
SMILESCOc1c(/C=C2\Cc3ccc(C(=O)O)cc3C2=O)ccc2c1sc1c(OC)c(N3c4ccc(-c5ccccc5)cc4C4CCCC43)ccc12
InChIInChI=1S/C42H33NO5S/c1-47-38-26(20-28-19-25-11-12-27(42(45)46)22-32(25)37(28)44)13-15-30-31-16-18-36(39(48-2)41(31)49-40(30)38)43-34-10-6-9-29(34)33-21-24(14-17-35(33)43)23-7-4-3-5-8-23/h3-5,7-8,11-18,20-22,29,34H,6,9-10,19H2,1-2H3,(H,45,46)/b28-20+
InChIKeyOFOJASYHPBIHMT-VFCFBJKWSA-N
XLogP10.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.79
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-3-oxo-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-3-oxo-1H-indene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-3-oxo-1H-indene-5-carboxylic acid (CID 163833302) is (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-3-oxo-1H-indene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-3-oxo-1H-indene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-3-oxo-1H-indene-5-carboxylic acid is COc1c(/C=C2\Cc3ccc(C(=O)O)cc3C2=O)ccc2c1sc1c(OC)c(N3c4ccc(-c5ccccc5)cc4C4CCCC43)ccc12.
What is the InChIKey of (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-3-oxo-1H-indene-5-carboxylic acid?
The InChIKey is OFOJASYHPBIHMT-VFCFBJKWSA-N. The full InChI is InChI=1S/C42H33NO5S/c1-47-38-26(20-28-19-25-11-12-27(42(45)46)22-32(25)37(28)44)13-15-30-31-16-18-36(39(48-2)41(31)49-40(30)38)43-34-10-6-9-29(34)33-21-24(14-17-35(33)43)23-7-4-3-5-8-23/h3-5,7-8,11-18,20-22,29,34H,6,9-10,19H2,1-2H3,(H,45,46)/b28-20+.
What are the key properties of (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-3-oxo-1H-indene-5-carboxylic acid?
(2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-3-oxo-1H-indene-5-carboxylic acid has a molecular weight of 663.79 g/mol, XLogP of 10.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-3-oxo-1H-indene-5-carboxylic acid is sourced from PubChem (CID 163833302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).