6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione

C21H19N4O3+ — CID 7068328

IUPAC6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccccc2)c(O)c1[C@H]1[NH2+]CCc2c1[nH]c1ccccc21
InChIInChI=1S/C21H18N4O3/c26-19-16(20(27)25(21(28)24-19)12-6-2-1-3-7-12)18-17-14(10-11-22-18)13-8-4-5-9-15(13)23-17/h1-9,18,22-23,27H,10-11H2,(H,24,26,28)/p+1/t18-/m1/s1
InChIKeyWPYYGCAEIHYKMH-GOSISDBHSA-O
MW375.41 g/mol
LogP0.92
Rot. Bonds2

About 6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione

6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione (PubChem CID 7068328) has the molecular formula C21H19N4O3+ and a molecular weight of 375.41 g/mol. Its IUPAC name is 6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
PubChem CID7068328
Molecular FormulaC21H19N4O3+
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC Name6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccccc2)c(O)c1[C@H]1[NH2+]CCc2c1[nH]c1ccccc21
InChIInChI=1S/C21H18N4O3/c26-19-16(20(27)25(21(28)24-19)12-6-2-1-3-7-12)18-17-14(10-11-22-18)13-8-4-5-9-15(13)23-17/h1-9,18,22-23,27H,10-11H2,(H,24,26,28)/p+1/t18-/m1/s1
InChIKeyWPYYGCAEIHYKMH-GOSISDBHSA-O
XLogP0.92
TPSA107.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione (CID 7068328) is 6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2ccccc2)c(O)c1[C@H]1[NH2+]CCc2c1[nH]c1ccccc21.
What is the InChIKey of 6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione?
The InChIKey is WPYYGCAEIHYKMH-GOSISDBHSA-O. The full InChI is InChI=1S/C21H18N4O3/c26-19-16(20(27)25(21(28)24-19)12-6-2-1-3-7-12)18-17-14(10-11-22-18)13-8-4-5-9-15(13)23-17/h1-9,18,22-23,27H,10-11H2,(H,24,26,28)/p+1/t18-/m1/s1.
What are the key properties of 6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione?
6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione has a molecular weight of 375.41 g/mol, XLogP of 0.92, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 7068328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).