3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide

C17H12BrFN2O — CID 172907290

IUPAC3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1c[nH]c2cc(Br)ccc12)Nc1cccc(F)c1
InChIInChI=1S/C17H12BrFN2O/c18-12-5-6-15-11(10-20-16(15)8-12)4-7-17(22)21-14-3-1-2-13(19)9-14/h1-10,20H,(H,21,22)
InChIKeyFTTVIFRTOMTNPV-UHFFFAOYSA-N
MW359.20 g/mol
LogP4.72
Rot. Bonds3

About 3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide

3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide (PubChem CID 172907290) has the molecular formula C17H12BrFN2O and a molecular weight of 359.20 g/mol. Its IUPAC name is 3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide
PubChem CID172907290
Molecular FormulaC17H12BrFN2O
Molecular Weight359.20 g/mol
Exact Mass358.01
IUPAC Name3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1c[nH]c2cc(Br)ccc12)Nc1cccc(F)c1
InChIInChI=1S/C17H12BrFN2O/c18-12-5-6-15-11(10-20-16(15)8-12)4-7-17(22)21-14-3-1-2-13(19)9-14/h1-10,20H,(H,21,22)
InChIKeyFTTVIFRTOMTNPV-UHFFFAOYSA-N
XLogP4.72
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-enamide
CID 16878167
(E)-3-(2-fluorophenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 8761062
(E)-N-(3-bromophenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 8713833
4-(3-fluoroanilino)-4-oxobut-2-enoate
CID 4281248
(E)-3-(2,4-dichlorophenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 872620
N'-(3-bromophenyl)-N-(3-fluorophenyl)oxamide
CID 108529598
3-(6-fluoro-1H-indol-3-yl)prop-2-enamide
CID 169482966
3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one
CID 123915501
3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4198412
(E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 46907512
2-(4-fluorophenyl)-N-[3-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenyl]acetamide
CID 78319228
4-[4-[[(E)-3-(6-fluoro-1H-indol-3-yl)prop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 130248769

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of 3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide (CID 172907290) is 3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for 3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for 3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide is O=C(C=Cc1c[nH]c2cc(Br)ccc12)Nc1cccc(F)c1.
What is the InChIKey of 3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide?
The InChIKey is FTTVIFRTOMTNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O/c18-12-5-6-15-11(10-20-16(15)8-12)4-7-17(22)21-14-3-1-2-13(19)9-14/h1-10,20H,(H,21,22).
What are the key properties of 3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide?
3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide has a molecular weight of 359.20 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 172907290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).