3-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-hydroxycyclohexa-1,3-diene-1-carbonitrile

C22H19N3O — CID 143178845

IUPAC3-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-hydroxycyclohexa-1,3-diene-1-carbonitrile
SMILESCCc1ccccc1-c1c[nH]c2ncc(C3=CCC(O)C(C#N)=C3)cc12
InChIInChI=1S/C22H19N3O/c1-2-14-5-3-4-6-18(14)20-13-25-22-19(20)10-17(12-24-22)15-7-8-21(26)16(9-15)11-23/h3-7,9-10,12-13,21,26H,2,8H2,1H3,(H,24,25)
InChIKeyFQUOWCSASIULQA-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.39
Rot. Bonds3

About 3-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-hydroxycyclohexa-1,3-diene-1-carbonitrile

3-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-hydroxycyclohexa-1,3-diene-1-carbonitrile (PubChem CID 143178845) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-hydroxycyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-hydroxycyclohexa-1,3-diene-1-carbonitrile
PubChem CID143178845
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name3-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-hydroxycyclohexa-1,3-diene-1-carbonitrile
SMILESCCc1ccccc1-c1c[nH]c2ncc(C3=CCC(O)C(C#N)=C3)cc12
InChIInChI=1S/C22H19N3O/c1-2-14-5-3-4-6-18(14)20-13-25-22-19(20)10-17(12-24-22)15-7-8-21(26)16(9-15)11-23/h3-7,9-10,12-13,21,26H,2,8H2,1H3,(H,24,25)
InChIKeyFQUOWCSASIULQA-UHFFFAOYSA-N
XLogP4.39
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyridin-2-one
CID 59699815
N-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine
CID 88967745
3-(2-ethylphenyl)-5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine
CID 59700061
5-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxybenzamide
CID 44554851
2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45271705
2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetic acid
CID 11953086
3-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 138496672
3-[3-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenol
CID 59699823
1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide
CID 59699717
3-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylbenzamide
CID 59811920
N-[2-(dimethylamino)ethyl]-3-ethyl-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide
CID 25059759
N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-ethoxy-3-pyridinyl]prop-2-enamide
CID 135238208

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-hydroxycyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 3-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-hydroxycyclohexa-1,3-diene-1-carbonitrile (CID 143178845) is 3-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-hydroxycyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 3-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-hydroxycyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 3-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-hydroxycyclohexa-1,3-diene-1-carbonitrile is CCc1ccccc1-c1c[nH]c2ncc(C3=CCC(O)C(C#N)=C3)cc12.
What is the InChIKey of 3-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-hydroxycyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is FQUOWCSASIULQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-2-14-5-3-4-6-18(14)20-13-25-22-19(20)10-17(12-24-22)15-7-8-21(26)16(9-15)11-23/h3-7,9-10,12-13,21,26H,2,8H2,1H3,(H,24,25).
What are the key properties of 3-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-hydroxycyclohexa-1,3-diene-1-carbonitrile?
3-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-hydroxycyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 341.41 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-hydroxycyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 143178845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).