(2E)-1-(5-chlorothiophen-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone

C17H16ClNOS — CID 2315271

IUPAC(2E)-1-(5-chlorothiophen-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
SMILESCN1/C(=C/C(=O)c2ccc(Cl)s2)C(C)(C)c2ccccc21
InChIInChI=1S/C17H16ClNOS/c1-17(2)11-6-4-5-7-12(11)19(3)15(17)10-13(20)14-8-9-16(18)21-14/h4-10H,1-3H3/b15-10+
InChIKeyHHNALTATYZCJBL-XNTDXEJSSA-N
MW317.84 g/mol
LogP4.90
Rot. Bonds2

About (2E)-1-(5-chlorothiophen-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone

(2E)-1-(5-chlorothiophen-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone (PubChem CID 2315271) has the molecular formula C17H16ClNOS and a molecular weight of 317.84 g/mol. Its IUPAC name is (2E)-1-(5-chlorothiophen-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone.

Molecular Properties

Compound Name(2E)-1-(5-chlorothiophen-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
PubChem CID2315271
Molecular FormulaC17H16ClNOS
Molecular Weight317.84 g/mol
Exact Mass317.06
IUPAC Name(2E)-1-(5-chlorothiophen-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
SMILESCN1/C(=C/C(=O)c2ccc(Cl)s2)C(C)(C)c2ccccc21
InChIInChI=1S/C17H16ClNOS/c1-17(2)11-6-4-5-7-12(11)19(3)15(17)10-13(20)14-8-9-16(18)21-14/h4-10H,1-3H3/b15-10+
InChIKeyHHNALTATYZCJBL-XNTDXEJSSA-N
XLogP4.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-(5-chlorothiophen-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone?
The IUPAC name of (2E)-1-(5-chlorothiophen-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone (CID 2315271) is (2E)-1-(5-chlorothiophen-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone.
What is the SMILES notation for (2E)-1-(5-chlorothiophen-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone?
The canonical SMILES for (2E)-1-(5-chlorothiophen-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone is CN1/C(=C/C(=O)c2ccc(Cl)s2)C(C)(C)c2ccccc21.
What is the InChIKey of (2E)-1-(5-chlorothiophen-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone?
The InChIKey is HHNALTATYZCJBL-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H16ClNOS/c1-17(2)11-6-4-5-7-12(11)19(3)15(17)10-13(20)14-8-9-16(18)21-14/h4-10H,1-3H3/b15-10+.
What are the key properties of (2E)-1-(5-chlorothiophen-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone?
(2E)-1-(5-chlorothiophen-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone has a molecular weight of 317.84 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(5-chlorothiophen-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone is sourced from PubChem (CID 2315271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).