1-[hydroxy-(4-methoxyphenyl)methyl]pyrrolo[1,2-a]quinoline-3-carbonitrile

C21H16N2O2 — CID 10359141

IUPAC1-[hydroxy-(4-methoxyphenyl)methyl]pyrrolo[1,2-a]quinoline-3-carbonitrile
SMILESCOc1ccc(C(O)c2cc(C#N)c3ccc4ccccc4n23)cc1
InChIInChI=1S/C21H16N2O2/c1-25-17-9-6-15(7-10-17)21(24)20-12-16(13-22)19-11-8-14-4-2-3-5-18(14)23(19)20/h2-12,21,24H,1H3
InChIKeyBTXPHVLJMQFLAF-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.05
Rot. Bonds3

About 1-[hydroxy-(4-methoxyphenyl)methyl]pyrrolo[1,2-a]quinoline-3-carbonitrile

1-[hydroxy-(4-methoxyphenyl)methyl]pyrrolo[1,2-a]quinoline-3-carbonitrile (PubChem CID 10359141) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[hydroxy-(4-methoxyphenyl)methyl]pyrrolo[1,2-a]quinoline-3-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(4-methoxyphenyl)methyl]pyrrolo[1,2-a]quinoline-3-carbonitrile
PubChem CID10359141
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name1-[hydroxy-(4-methoxyphenyl)methyl]pyrrolo[1,2-a]quinoline-3-carbonitrile
SMILESCOc1ccc(C(O)c2cc(C#N)c3ccc4ccccc4n23)cc1
InChIInChI=1S/C21H16N2O2/c1-25-17-9-6-15(7-10-17)21(24)20-12-16(13-22)19-11-8-14-4-2-3-5-18(14)23(19)20/h2-12,21,24H,1H3
InChIKeyBTXPHVLJMQFLAF-UHFFFAOYSA-N
XLogP4.05
TPSA57.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 9797817
CID 9797817
CID 651513
CID 651513
CID 3151625
CID 3151625
CID 10759159
CID 10759159
CID 137650919
CID 137650919
CID 3625828
CID 3625828
CID 28775506
CID 28775506
CID 59425335
CID 59425335
CID 9803300
CID 9803300
CID 9804616
CID 9804616
CID 10068544
CID 10068544
CID 3704812
CID 3704812

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(4-methoxyphenyl)methyl]pyrrolo[1,2-a]quinoline-3-carbonitrile?
The IUPAC name of 1-[hydroxy-(4-methoxyphenyl)methyl]pyrrolo[1,2-a]quinoline-3-carbonitrile (CID 10359141) is 1-[hydroxy-(4-methoxyphenyl)methyl]pyrrolo[1,2-a]quinoline-3-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(4-methoxyphenyl)methyl]pyrrolo[1,2-a]quinoline-3-carbonitrile?
The canonical SMILES for 1-[hydroxy-(4-methoxyphenyl)methyl]pyrrolo[1,2-a]quinoline-3-carbonitrile is COc1ccc(C(O)c2cc(C#N)c3ccc4ccccc4n23)cc1.
What is the InChIKey of 1-[hydroxy-(4-methoxyphenyl)methyl]pyrrolo[1,2-a]quinoline-3-carbonitrile?
The InChIKey is BTXPHVLJMQFLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-25-17-9-6-15(7-10-17)21(24)20-12-16(13-22)19-11-8-14-4-2-3-5-18(14)23(19)20/h2-12,21,24H,1H3.
What are the key properties of 1-[hydroxy-(4-methoxyphenyl)methyl]pyrrolo[1,2-a]quinoline-3-carbonitrile?
1-[hydroxy-(4-methoxyphenyl)methyl]pyrrolo[1,2-a]quinoline-3-carbonitrile has a molecular weight of 328.37 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(4-methoxyphenyl)methyl]pyrrolo[1,2-a]quinoline-3-carbonitrile is sourced from PubChem (CID 10359141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).