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

C34H23NO4S — CID 142314866

IUPAC(2E)-2-[[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccc3c(c1)sc1cc(N4c5ccccc5C5CCCC54)ccc13)C2=O
InChIInChI=1S/C34H23NO4S/c36-32-25-12-9-19(34(38)39)16-26(25)33(37)27(32)14-18-8-11-23-24-13-10-20(17-31(24)40-30(23)15-18)35-28-6-2-1-4-21(28)22-5-3-7-29(22)35/h1-2,4,6,8-17,22,29H,3,5,7H2,(H,38,39)/b27-14+
InChIKeyBHHJRECLRAWEEA-MZJWZYIUSA-N
MW541.63 g/mol
LogP8.00
Rot. Bonds3

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

(2E)-2-[[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 142314866) has the molecular formula C34H23NO4S and a molecular weight of 541.63 g/mol. Its IUPAC name is (2E)-2-[[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID142314866
Molecular FormulaC34H23NO4S
Molecular Weight541.63 g/mol
Exact Mass541.13
IUPAC Name(2E)-2-[[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccc3c(c1)sc1cc(N4c5ccccc5C5CCCC54)ccc13)C2=O
InChIInChI=1S/C34H23NO4S/c36-32-25-12-9-19(34(38)39)16-26(25)33(37)27(32)14-18-8-11-23-24-13-10-20(17-31(24)40-30(23)15-18)35-28-6-2-1-4-21(28)22-5-3-7-29(22)35/h1-2,4,6,8-17,22,29H,3,5,7H2,(H,38,39)/b27-14+
InChIKeyBHHJRECLRAWEEA-MZJWZYIUSA-N
XLogP8.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 58.00
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 142314866) is (2E)-2-[[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccc3c(c1)sc1cc(N4c5ccccc5C5CCCC54)ccc13)C2=O.
What is the InChIKey of (2E)-2-[[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is BHHJRECLRAWEEA-MZJWZYIUSA-N. The full InChI is InChI=1S/C34H23NO4S/c36-32-25-12-9-19(34(38)39)16-26(25)33(37)27(32)14-18-8-11-23-24-13-10-20(17-31(24)40-30(23)15-18)35-28-6-2-1-4-21(28)22-5-3-7-29(22)35/h1-2,4,6,8-17,22,29H,3,5,7H2,(H,38,39)/b27-14+.
What are the key properties of (2E)-2-[[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 541.63 g/mol, XLogP of 8.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 142314866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).