(2E)-2-(thiophen-2-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one

C17H13NOS — CID 6518418

IUPAC(2E)-2-(thiophen-2-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one
SMILESO=C1/C(=C/c2cccs2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C17H13NOS/c19-17-11(10-12-4-3-9-20-12)7-8-14-13-5-1-2-6-15(13)18-16(14)17/h1-6,9-10,18H,7-8H2/b11-10+
InChIKeyOOTDWOVLYAEOIL-ZHACJKMWSA-N
MW279.36 g/mol
LogP4.44
Rot. Bonds1

About (2E)-2-(thiophen-2-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one

(2E)-2-(thiophen-2-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one (PubChem CID 6518418) has the molecular formula C17H13NOS and a molecular weight of 279.36 g/mol. Its IUPAC name is (2E)-2-(thiophen-2-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one.

Molecular Properties

Compound Name(2E)-2-(thiophen-2-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one
PubChem CID6518418
Molecular FormulaC17H13NOS
Molecular Weight279.36 g/mol
Exact Mass279.07
IUPAC Name(2E)-2-(thiophen-2-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one
SMILESO=C1/C(=C/c2cccs2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C17H13NOS/c19-17-11(10-12-4-3-9-20-12)7-8-14-13-5-1-2-6-15(13)18-16(14)17/h1-6,9-10,18H,7-8H2/b11-10+
InChIKeyOOTDWOVLYAEOIL-ZHACJKMWSA-N
XLogP4.44
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(thiophen-2-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one?
The IUPAC name of (2E)-2-(thiophen-2-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one (CID 6518418) is (2E)-2-(thiophen-2-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one.
What is the SMILES notation for (2E)-2-(thiophen-2-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one?
The canonical SMILES for (2E)-2-(thiophen-2-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one is O=C1/C(=C/c2cccs2)CCc2c1[nH]c1ccccc21.
What is the InChIKey of (2E)-2-(thiophen-2-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one?
The InChIKey is OOTDWOVLYAEOIL-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H13NOS/c19-17-11(10-12-4-3-9-20-12)7-8-14-13-5-1-2-6-15(13)18-16(14)17/h1-6,9-10,18H,7-8H2/b11-10+.
What are the key properties of (2E)-2-(thiophen-2-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one?
(2E)-2-(thiophen-2-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one has a molecular weight of 279.36 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(thiophen-2-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one is sourced from PubChem (CID 6518418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).