3-(1,1-difluoro-5-phenylpent-1-en-2-yl)-1-methylindole

C20H19F2N — CID 172643221

IUPAC3-(1,1-difluoro-5-phenylpent-1-en-2-yl)-1-methylindole
SMILESCn1cc(C(CCCc2ccccc2)=C(F)F)c2ccccc21
InChIInChI=1S/C20H19F2N/c1-23-14-18(16-11-5-6-13-19(16)23)17(20(21)22)12-7-10-15-8-3-2-4-9-15/h2-6,8-9,11,13-14H,7,10,12H2,1H3
InChIKeyVAYDWUWKWJZLAY-UHFFFAOYSA-N
MW311.38 g/mol
LogP5.81
Rot. Bonds5

About 3-(1,1-difluoro-5-phenylpent-1-en-2-yl)-1-methylindole

3-(1,1-difluoro-5-phenylpent-1-en-2-yl)-1-methylindole (PubChem CID 172643221) has the molecular formula C20H19F2N and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-(1,1-difluoro-5-phenylpent-1-en-2-yl)-1-methylindole.

Molecular Properties

Compound Name3-(1,1-difluoro-5-phenylpent-1-en-2-yl)-1-methylindole
PubChem CID172643221
Molecular FormulaC20H19F2N
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3-(1,1-difluoro-5-phenylpent-1-en-2-yl)-1-methylindole
SMILESCn1cc(C(CCCc2ccccc2)=C(F)F)c2ccccc21
InChIInChI=1S/C20H19F2N/c1-23-14-18(16-11-5-6-13-19(16)23)17(20(21)22)12-7-10-15-8-3-2-4-9-15/h2-6,8-9,11,13-14H,7,10,12H2,1H3
InChIKeyVAYDWUWKWJZLAY-UHFFFAOYSA-N
XLogP5.81
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.38
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(8-chloro-1,1-difluorooct-1-en-2-yl)-1-methylindole
CID 172643222
2-(1-methylindol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 4918878
1-(1-methylindol-3-yl)-3-phenylpropane-1,2-dione
CID 153181750
(6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate
CID 23020206
2-[carboxymethyl-(1-methylindole-3-carbonyl)amino]acetic acid
CID 63650839
ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid
CID 91016552
1-(1-methylindol-3-yl)octan-1-one
CID 43340220
1-methylindole-3-carbothioic S-acid
CID 116918837
4-[methyl-(1-methylindole-3-carbonyl)amino]butanoic acid
CID 43360106
2-(3-fluorophenyl)-1-(1-methylindol-3-yl)ethanone
CID 43340234
N-benzyl-1-methyl-N-propan-2-ylindole-3-carboxamide
CID 113205582
N-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methylindole-3-carboxamide
CID 42785998

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-5-phenylpent-1-en-2-yl)-1-methylindole?
The IUPAC name of 3-(1,1-difluoro-5-phenylpent-1-en-2-yl)-1-methylindole (CID 172643221) is 3-(1,1-difluoro-5-phenylpent-1-en-2-yl)-1-methylindole.
What is the SMILES notation for 3-(1,1-difluoro-5-phenylpent-1-en-2-yl)-1-methylindole?
The canonical SMILES for 3-(1,1-difluoro-5-phenylpent-1-en-2-yl)-1-methylindole is Cn1cc(C(CCCc2ccccc2)=C(F)F)c2ccccc21.
What is the InChIKey of 3-(1,1-difluoro-5-phenylpent-1-en-2-yl)-1-methylindole?
The InChIKey is VAYDWUWKWJZLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N/c1-23-14-18(16-11-5-6-13-19(16)23)17(20(21)22)12-7-10-15-8-3-2-4-9-15/h2-6,8-9,11,13-14H,7,10,12H2,1H3.
What are the key properties of 3-(1,1-difluoro-5-phenylpent-1-en-2-yl)-1-methylindole?
3-(1,1-difluoro-5-phenylpent-1-en-2-yl)-1-methylindole has a molecular weight of 311.38 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-5-phenylpent-1-en-2-yl)-1-methylindole is sourced from PubChem (CID 172643221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).