1-(2,3-difluoro-4-hydroxyphenyl)-2-(2-ethylpyrrol-1-yl)indigole-3-carbonitrile

C17H13F2InN2O — CID 140565740

IUPAC1-(2,3-difluoro-4-hydroxyphenyl)-2-(2-ethylpyrrol-1-yl)indigole-3-carbonitrile
SMILESCCc1cccn1C1=C(C#N)C=C[In]1c1ccc(O)c(F)c1F
InChIInChI=1S/C11H10N2.C6H3F2O.In/c1-3-10(8-12)9-13-7-5-6-11(13)4-2;7-4-2-1-3-5(9)6(4)8;/h1,3,5-7H,4H2,2H3;1,3,9H;
InChIKeyOQHJZLITOMKMDN-UHFFFAOYSA-N
MW414.12 g/mol
LogP2.82
Rot. Bonds3

About 1-(2,3-difluoro-4-hydroxyphenyl)-2-(2-ethylpyrrol-1-yl)indigole-3-carbonitrile

1-(2,3-difluoro-4-hydroxyphenyl)-2-(2-ethylpyrrol-1-yl)indigole-3-carbonitrile (PubChem CID 140565740) has the molecular formula C17H13F2InN2O and a molecular weight of 414.12 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-hydroxyphenyl)-2-(2-ethylpyrrol-1-yl)indigole-3-carbonitrile.

Molecular Properties

Compound Name1-(2,3-difluoro-4-hydroxyphenyl)-2-(2-ethylpyrrol-1-yl)indigole-3-carbonitrile
PubChem CID140565740
Molecular FormulaC17H13F2InN2O
Molecular Weight414.12 g/mol
Exact Mass414.00
IUPAC Name1-(2,3-difluoro-4-hydroxyphenyl)-2-(2-ethylpyrrol-1-yl)indigole-3-carbonitrile
SMILESCCc1cccn1C1=C(C#N)C=C[In]1c1ccc(O)c(F)c1F
InChIInChI=1S/C11H10N2.C6H3F2O.In/c1-3-10(8-12)9-13-7-5-6-11(13)4-2;7-4-2-1-3-5(9)6(4)8;/h1,3,5-7H,4H2,2H3;1,3,9H;
InChIKeyOQHJZLITOMKMDN-UHFFFAOYSA-N
XLogP2.82
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.12
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

p-(1H-Pyrrol-1-yl)phenol
CID 90072
5-(2,6-Difluoro-4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile
CID 137653348
1-Ethyl-5-(2-fluoro-4-hydroxyphenyl)pyrrole-2-carbonitrile
CID 137637469
1-(4-hydroxyphenyl)-1H-pyrrole-2-carbaldehyde oxime
CID 6898411
2-({1-[4-(trifluoromethoxy)phenyl]-1H-pyrrol-2-yl}methylene)malononitrile
CID 2741862
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
(E)-3-(3-hydroxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 74766358
4-[[(2R)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 95706815
(E)-3-(4-hydroxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 136251174
4-(1-Ethylpyrrol-2-yl)-2-fluorophenol
CID 57241898

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-hydroxyphenyl)-2-(2-ethylpyrrol-1-yl)indigole-3-carbonitrile?
The IUPAC name of 1-(2,3-difluoro-4-hydroxyphenyl)-2-(2-ethylpyrrol-1-yl)indigole-3-carbonitrile (CID 140565740) is 1-(2,3-difluoro-4-hydroxyphenyl)-2-(2-ethylpyrrol-1-yl)indigole-3-carbonitrile.
What is the SMILES notation for 1-(2,3-difluoro-4-hydroxyphenyl)-2-(2-ethylpyrrol-1-yl)indigole-3-carbonitrile?
The canonical SMILES for 1-(2,3-difluoro-4-hydroxyphenyl)-2-(2-ethylpyrrol-1-yl)indigole-3-carbonitrile is CCc1cccn1C1=C(C#N)C=C[In]1c1ccc(O)c(F)c1F.
What is the InChIKey of 1-(2,3-difluoro-4-hydroxyphenyl)-2-(2-ethylpyrrol-1-yl)indigole-3-carbonitrile?
The InChIKey is OQHJZLITOMKMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2.C6H3F2O.In/c1-3-10(8-12)9-13-7-5-6-11(13)4-2;7-4-2-1-3-5(9)6(4)8;/h1,3,5-7H,4H2,2H3;1,3,9H;.
What are the key properties of 1-(2,3-difluoro-4-hydroxyphenyl)-2-(2-ethylpyrrol-1-yl)indigole-3-carbonitrile?
1-(2,3-difluoro-4-hydroxyphenyl)-2-(2-ethylpyrrol-1-yl)indigole-3-carbonitrile has a molecular weight of 414.12 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-hydroxyphenyl)-2-(2-ethylpyrrol-1-yl)indigole-3-carbonitrile is sourced from PubChem (CID 140565740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).