1-(3-fluoro-4-hydroxyphenyl)-2-(2-methylpyrrol-1-yl)indigole-3-carbonitrile

C16H12FInN2O — CID 140565734

IUPAC1-(3-fluoro-4-hydroxyphenyl)-2-(2-methylpyrrol-1-yl)indigole-3-carbonitrile
SMILESCc1cccn1C1=C(C#N)C=C[In]1c1ccc(O)c(F)c1
InChIInChI=1S/C10H8N2.C6H4FO.In/c1-3-10(7-11)8-12-6-4-5-9(12)2;7-5-3-1-2-4-6(5)8;/h1,3-6H,2H3;2-4,8H;
InChIKeyBVUNCXIXGRPHOP-UHFFFAOYSA-N
MW382.10 g/mol
LogP2.43
Rot. Bonds2

About 1-(3-fluoro-4-hydroxyphenyl)-2-(2-methylpyrrol-1-yl)indigole-3-carbonitrile

1-(3-fluoro-4-hydroxyphenyl)-2-(2-methylpyrrol-1-yl)indigole-3-carbonitrile (PubChem CID 140565734) has the molecular formula C16H12FInN2O and a molecular weight of 382.10 g/mol. Its IUPAC name is 1-(3-fluoro-4-hydroxyphenyl)-2-(2-methylpyrrol-1-yl)indigole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-fluoro-4-hydroxyphenyl)-2-(2-methylpyrrol-1-yl)indigole-3-carbonitrile
PubChem CID140565734
Molecular FormulaC16H12FInN2O
Molecular Weight382.10 g/mol
Exact Mass382.00
IUPAC Name1-(3-fluoro-4-hydroxyphenyl)-2-(2-methylpyrrol-1-yl)indigole-3-carbonitrile
SMILESCc1cccn1C1=C(C#N)C=C[In]1c1ccc(O)c(F)c1
InChIInChI=1S/C10H8N2.C6H4FO.In/c1-3-10(7-11)8-12-6-4-5-9(12)2;7-5-3-1-2-4-6(5)8;/h1,3-6H,2H3;2-4,8H;
InChIKeyBVUNCXIXGRPHOP-UHFFFAOYSA-N
XLogP2.43
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.10
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

p-(1H-Pyrrol-1-yl)phenol
CID 90072
(Z)-3-(4-hydroxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 135410197
1-Ethyl-5-(2-fluoro-4-hydroxyphenyl)pyrrole-2-carbonitrile
CID 137637469
1-(4-hydroxyphenyl)-1H-pyrrole-2-carbaldehyde oxime
CID 6898411
2,6-Difluoro-4-pyrrol-1-ylphenol
CID 11229344
2-Fluoro-4-(1H-pyrrol-1-yl)phenol
CID 64792617
2-(1-Methyl-1H-pyrrol-2-yl)phenol
CID 22090448
4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 95706815
4-(1-Ethylpyrrol-2-yl)-2-fluorophenol
CID 57241898
3-Fluoro-2-(1H-pyrrol-1-yl)phenol
CID 58551451
4-[3-(1,3-dimethylpyrrol-2-yl)-1-hydroxy-5-methyl-3H-pyrazol-2-yl]-3-fluorophenol
CID 126601282
4-[5-(1,3-dimethylpyrrol-2-yl)-2-hydroxy-3-methyl-3H-pyrazol-1-yl]-3-fluorophenol
CID 126601283

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-hydroxyphenyl)-2-(2-methylpyrrol-1-yl)indigole-3-carbonitrile?
The IUPAC name of 1-(3-fluoro-4-hydroxyphenyl)-2-(2-methylpyrrol-1-yl)indigole-3-carbonitrile (CID 140565734) is 1-(3-fluoro-4-hydroxyphenyl)-2-(2-methylpyrrol-1-yl)indigole-3-carbonitrile.
What is the SMILES notation for 1-(3-fluoro-4-hydroxyphenyl)-2-(2-methylpyrrol-1-yl)indigole-3-carbonitrile?
The canonical SMILES for 1-(3-fluoro-4-hydroxyphenyl)-2-(2-methylpyrrol-1-yl)indigole-3-carbonitrile is Cc1cccn1C1=C(C#N)C=C[In]1c1ccc(O)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-hydroxyphenyl)-2-(2-methylpyrrol-1-yl)indigole-3-carbonitrile?
The InChIKey is BVUNCXIXGRPHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C6H4FO.In/c1-3-10(7-11)8-12-6-4-5-9(12)2;7-5-3-1-2-4-6(5)8;/h1,3-6H,2H3;2-4,8H;.
What are the key properties of 1-(3-fluoro-4-hydroxyphenyl)-2-(2-methylpyrrol-1-yl)indigole-3-carbonitrile?
1-(3-fluoro-4-hydroxyphenyl)-2-(2-methylpyrrol-1-yl)indigole-3-carbonitrile has a molecular weight of 382.10 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-hydroxyphenyl)-2-(2-methylpyrrol-1-yl)indigole-3-carbonitrile is sourced from PubChem (CID 140565734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).