1-(6-chloro-1H-indol-3-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one

C19H12ClFN4O — CID 71886000

IUPAC1-(6-chloro-1H-indol-3-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-n2cncn2)c(F)c1)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C19H12ClFN4O/c20-13-3-4-14-15(9-23-17(14)8-13)19(26)6-2-12-1-5-18(16(21)7-12)25-11-22-10-24-25/h1-11,23H
InChIKeyLDVDTYCDOGUWOL-UHFFFAOYSA-N
MW366.78 g/mol
LogP4.44
Rot. Bonds4

About 1-(6-chloro-1H-indol-3-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one

1-(6-chloro-1H-indol-3-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 71886000) has the molecular formula C19H12ClFN4O and a molecular weight of 366.78 g/mol. Its IUPAC name is 1-(6-chloro-1H-indol-3-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(6-chloro-1H-indol-3-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID71886000
Molecular FormulaC19H12ClFN4O
Molecular Weight366.78 g/mol
Exact Mass366.07
IUPAC Name1-(6-chloro-1H-indol-3-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-n2cncn2)c(F)c1)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C19H12ClFN4O/c20-13-3-4-14-15(9-23-17(14)8-13)19(26)6-2-12-1-5-18(16(21)7-12)25-11-22-10-24-25/h1-11,23H
InChIKeyLDVDTYCDOGUWOL-UHFFFAOYSA-N
XLogP4.44
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 48837152
(E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 46518048
(E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 60583182
(E)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122798
5-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluorobenzamide
CID 18090214
3-(4-chlorophenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 74376737
6-chloro-1H-indole-3-carboxamide
CID 130666489
1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 76858273
2-(6-chloro-1H-indol-3-yl)-2-oxoacetic acid
CID 22556709
5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzamide
CID 89308781
CID 170645729
CID 170645729
2,5-dichloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 31527228

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1H-indol-3-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(6-chloro-1H-indol-3-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one (CID 71886000) is 1-(6-chloro-1H-indol-3-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(6-chloro-1H-indol-3-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(6-chloro-1H-indol-3-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(-n2cncn2)c(F)c1)c1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 1-(6-chloro-1H-indol-3-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is LDVDTYCDOGUWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4O/c20-13-3-4-14-15(9-23-17(14)8-13)19(26)6-2-12-1-5-18(16(21)7-12)25-11-22-10-24-25/h1-11,23H.
What are the key properties of 1-(6-chloro-1H-indol-3-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
1-(6-chloro-1H-indol-3-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 366.78 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1H-indol-3-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 71886000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).