3-[4-(indol-1-ylmethyl)phenyl]pyrazine-2-carboxylic acid

C20H15N3O2 — CID 126472903

IUPAC3-[4-(indol-1-ylmethyl)phenyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1-c1ccc(Cn2ccc3ccccc32)cc1
InChIInChI=1S/C20H15N3O2/c24-20(25)19-18(21-10-11-22-19)16-7-5-14(6-8-16)13-23-12-9-15-3-1-2-4-17(15)23/h1-12H,13H2,(H,24,25)
InChIKeyUOWJLVSOBMPSPL-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.84
Rot. Bonds4

About 3-[4-(indol-1-ylmethyl)phenyl]pyrazine-2-carboxylic acid

3-[4-(indol-1-ylmethyl)phenyl]pyrazine-2-carboxylic acid (PubChem CID 126472903) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[4-(indol-1-ylmethyl)phenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(indol-1-ylmethyl)phenyl]pyrazine-2-carboxylic acid
PubChem CID126472903
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name3-[4-(indol-1-ylmethyl)phenyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1-c1ccc(Cn2ccc3ccccc32)cc1
InChIInChI=1S/C20H15N3O2/c24-20(25)19-18(21-10-11-22-19)16-7-5-14(6-8-16)13-23-12-9-15-3-1-2-4-17(15)23/h1-12H,13H2,(H,24,25)
InChIKeyUOWJLVSOBMPSPL-UHFFFAOYSA-N
XLogP3.84
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
Pityriacitrin B
CID 56649543
9H-pyrido(3,4-b)indole-1-carboxylic acid
CID 15573079
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-3-yl-1H-indole-6-carboxylic acid
CID 6480928
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-4-yl-1H-indole-6-carboxylic acid
CID 6480929
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-(2-pyridyl)indole-6-carboxylic acid
CID 46232609
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-pyrazin-2-yl-indole-6-carboxylic acid
CID 11384224
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-phenyl-pyrrolo[3,2-b]pyridine-6-carboxylic acid
CID 11350255
1-(4-fluorobenzyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 21892207
1-(2,4-difluorobenzyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 21892212

Frequently Asked Questions

What is the IUPAC name of 3-[4-(indol-1-ylmethyl)phenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[4-(indol-1-ylmethyl)phenyl]pyrazine-2-carboxylic acid (CID 126472903) is 3-[4-(indol-1-ylmethyl)phenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[4-(indol-1-ylmethyl)phenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[4-(indol-1-ylmethyl)phenyl]pyrazine-2-carboxylic acid is O=C(O)c1nccnc1-c1ccc(Cn2ccc3ccccc32)cc1.
What is the InChIKey of 3-[4-(indol-1-ylmethyl)phenyl]pyrazine-2-carboxylic acid?
The InChIKey is UOWJLVSOBMPSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c24-20(25)19-18(21-10-11-22-19)16-7-5-14(6-8-16)13-23-12-9-15-3-1-2-4-17(15)23/h1-12H,13H2,(H,24,25).
What are the key properties of 3-[4-(indol-1-ylmethyl)phenyl]pyrazine-2-carboxylic acid?
3-[4-(indol-1-ylmethyl)phenyl]pyrazine-2-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(indol-1-ylmethyl)phenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 126472903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).