N-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide

C27H24N4O2S — CID 30588951

IUPACN-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1nc(/C=C(\C#N)C(=O)c2c(-c3ccccc3)n(CC)c3ccccc23)cs1
InChIInChI=1S/C27H24N4O2S/c1-4-30(18(3)32)27-29-21(17-34-27)15-20(16-28)26(33)24-22-13-9-10-14-23(22)31(5-2)25(24)19-11-7-6-8-12-19/h6-15,17H,4-5H2,1-3H3/b20-15+
InChIKeyPHUBJVHUNZYXFG-HMMYKYKNSA-N
MW468.58 g/mol
LogP5.95
Rot. Bonds7

About N-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide

N-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide (PubChem CID 30588951) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide
PubChem CID30588951
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC NameN-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1nc(/C=C(\C#N)C(=O)c2c(-c3ccccc3)n(CC)c3ccccc23)cs1
InChIInChI=1S/C27H24N4O2S/c1-4-30(18(3)32)27-29-21(17-34-27)15-20(16-28)26(33)24-22-13-9-10-14-23(22)31(5-2)25(24)19-11-7-6-8-12-19/h6-15,17H,4-5H2,1-3H3/b20-15+
InChIKeyPHUBJVHUNZYXFG-HMMYKYKNSA-N
XLogP5.95
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The IUPAC name of N-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide (CID 30588951) is N-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide.
What is the SMILES notation for N-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The canonical SMILES for N-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide is CCN(C(C)=O)c1nc(/C=C(\C#N)C(=O)c2c(-c3ccccc3)n(CC)c3ccccc23)cs1.
What is the InChIKey of N-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The InChIKey is PHUBJVHUNZYXFG-HMMYKYKNSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-4-30(18(3)32)27-29-21(17-34-27)15-20(16-28)26(33)24-22-13-9-10-14-23(22)31(5-2)25(24)19-11-7-6-8-12-19/h6-15,17H,4-5H2,1-3H3/b20-15+.
What are the key properties of N-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
N-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide has a molecular weight of 468.58 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-cyano-3-(1-ethyl-2-phenylindol-3-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide is sourced from PubChem (CID 30588951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).