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

C41H31NO4S — CID 122390363

IUPAC(2E)-2-[[5-[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCC1(C)c2ccccc2-c2ccc(N3c4ccc(-c5ccc(/C=C6\C(=O)c7ccc(C(=O)O)cc7C6=O)s5)cc4C4CCCC43)cc21
InChIInChI=1S/C41H31NO4S/c1-41(2)33-8-4-3-6-26(33)27-15-12-24(20-34(27)41)42-35-9-5-7-28(35)30-18-22(11-16-36(30)42)37-17-13-25(47-37)21-32-38(43)29-14-10-23(40(45)46)19-31(29)39(32)44/h3-4,6,8,10-21,28,35H,5,7,9H2,1-2H3,(H,45,46)/b32-21+
InChIKeyVTNGLFKLASAQHN-RUMWWMSVSA-N
MW633.77 g/mol
LogP9.67
Rot. Bonds4

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

(2E)-2-[[5-[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 122390363) has the molecular formula C41H31NO4S and a molecular weight of 633.77 g/mol. Its IUPAC name is (2E)-2-[[5-[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[5-[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID122390363
Molecular FormulaC41H31NO4S
Molecular Weight633.77 g/mol
Exact Mass633.20
IUPAC Name(2E)-2-[[5-[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCC1(C)c2ccccc2-c2ccc(N3c4ccc(-c5ccc(/C=C6\C(=O)c7ccc(C(=O)O)cc7C6=O)s5)cc4C4CCCC43)cc21
InChIInChI=1S/C41H31NO4S/c1-41(2)33-8-4-3-6-26(33)27-15-12-24(20-34(27)41)42-35-9-5-7-28(35)30-18-22(11-16-36(30)42)37-17-13-25(47-37)21-32-38(43)29-14-10-23(40(45)46)19-31(29)39(32)44/h3-4,6,8,10-21,28,35H,5,7,9H2,1-2H3,(H,45,46)/b32-21+
InChIKeyVTNGLFKLASAQHN-RUMWWMSVSA-N
XLogP9.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[5-[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 122390363) is (2E)-2-[[5-[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[5-[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[5-[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is CC1(C)c2ccccc2-c2ccc(N3c4ccc(-c5ccc(/C=C6\C(=O)c7ccc(C(=O)O)cc7C6=O)s5)cc4C4CCCC43)cc21.
What is the InChIKey of (2E)-2-[[5-[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is VTNGLFKLASAQHN-RUMWWMSVSA-N. The full InChI is InChI=1S/C41H31NO4S/c1-41(2)33-8-4-3-6-26(33)27-15-12-24(20-34(27)41)42-35-9-5-7-28(35)30-18-22(11-16-36(30)42)37-17-13-25(47-37)21-32-38(43)29-14-10-23(40(45)46)19-31(29)39(32)44/h3-4,6,8,10-21,28,35H,5,7,9H2,1-2H3,(H,45,46)/b32-21+.
What are the key properties of (2E)-2-[[5-[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[[5-[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 633.77 g/mol, XLogP of 9.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 122390363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).