1-ethyl-N-[(4-fluorophenyl)methylidene]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide

C26H25FN4OS — CID 166658793

IUPAC1-ethyl-N-[(4-fluorophenyl)methylidene]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide
SMILESCCn1cc(C(=O)/N=C/c2ccc(F)cc2)c2cc(-c3nc(CN4CCCC4)cs3)ccc21
InChIInChI=1S/C26H25FN4OS/c1-2-31-16-23(25(32)28-14-18-5-8-20(27)9-6-18)22-13-19(7-10-24(22)31)26-29-21(17-33-26)15-30-11-3-4-12-30/h5-10,13-14,16-17H,2-4,11-12,15H2,1H3/b28-14+
InChIKeyREAMOLBFLQIADB-CCVNUDIWSA-N
MW460.58 g/mol
LogP5.78
Rot. Bonds6

About 1-ethyl-N-[(4-fluorophenyl)methylidene]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide

1-ethyl-N-[(4-fluorophenyl)methylidene]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide (PubChem CID 166658793) has the molecular formula C26H25FN4OS and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-ethyl-N-[(4-fluorophenyl)methylidene]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(4-fluorophenyl)methylidene]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide
PubChem CID166658793
Molecular FormulaC26H25FN4OS
Molecular Weight460.58 g/mol
Exact Mass460.17
IUPAC Name1-ethyl-N-[(4-fluorophenyl)methylidene]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide
SMILESCCn1cc(C(=O)/N=C/c2ccc(F)cc2)c2cc(-c3nc(CN4CCCC4)cs3)ccc21
InChIInChI=1S/C26H25FN4OS/c1-2-31-16-23(25(32)28-14-18-5-8-20(27)9-6-18)22-13-19(7-10-24(22)31)26-29-21(17-33-26)15-30-11-3-4-12-30/h5-10,13-14,16-17H,2-4,11-12,15H2,1H3/b28-14+
InChIKeyREAMOLBFLQIADB-CCVNUDIWSA-N
XLogP5.78
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(4-fluorophenyl)methylidene]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide?
The IUPAC name of 1-ethyl-N-[(4-fluorophenyl)methylidene]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide (CID 166658793) is 1-ethyl-N-[(4-fluorophenyl)methylidene]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(4-fluorophenyl)methylidene]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-[(4-fluorophenyl)methylidene]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide is CCn1cc(C(=O)/N=C/c2ccc(F)cc2)c2cc(-c3nc(CN4CCCC4)cs3)ccc21.
What is the InChIKey of 1-ethyl-N-[(4-fluorophenyl)methylidene]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide?
The InChIKey is REAMOLBFLQIADB-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H25FN4OS/c1-2-31-16-23(25(32)28-14-18-5-8-20(27)9-6-18)22-13-19(7-10-24(22)31)26-29-21(17-33-26)15-30-11-3-4-12-30/h5-10,13-14,16-17H,2-4,11-12,15H2,1H3/b28-14+.
What are the key properties of 1-ethyl-N-[(4-fluorophenyl)methylidene]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide?
1-ethyl-N-[(4-fluorophenyl)methylidene]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(4-fluorophenyl)methylidene]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide is sourced from PubChem (CID 166658793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).