3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate

C21H17ClN4O3 — CID 1427904

IUPAC3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate
SMILESO=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c([O-])c1[C@H]1[NH2+]CCc2c1[nH]c1ccccc21
InChIInChI=1S/C21H17ClN4O3/c22-11-5-7-12(8-6-11)26-20(28)16(19(27)25-21(26)29)18-17-14(9-10-23-18)13-3-1-2-4-15(13)24-17/h1-8,18,23-24,28H,9-10H2,(H,25,27,29)/t18-/m1/s1
InChIKeyVJPVJRLHEBEUEV-GOSISDBHSA-N
MW408.85 g/mol
LogP0.94
Rot. Bonds2

About 3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate

3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate (PubChem CID 1427904) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate
PubChem CID1427904
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate
SMILESO=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c([O-])c1[C@H]1[NH2+]CCc2c1[nH]c1ccccc21
InChIInChI=1S/C21H17ClN4O3/c22-11-5-7-12(8-6-11)26-20(28)16(19(27)25-21(26)29)18-17-14(9-10-23-18)13-3-1-2-4-15(13)24-17/h1-8,18,23-24,28H,9-10H2,(H,25,27,29)/t18-/m1/s1
InChIKeyVJPVJRLHEBEUEV-GOSISDBHSA-N
XLogP0.94
TPSA110.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate with MolForge

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Related Compounds

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
6-hydroxy-1-propyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068514
6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one
CID 7068647
(1S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6936027
6-hydroxy-1,3-bis(2-methylpropyl)-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7095087
1-(4-fluorophenyl)-6-hydroxy-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 1425229
3-(4-chlorophenyl)-6-hydroxy-1-methyl-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 29145551
1-(2-chlorophenyl)-6-hydroxy-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 1427764
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 3352504
1-(4-fluorophenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068435
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658392
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-carboxylate
CID 6920097

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate?
The IUPAC name of 3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate (CID 1427904) is 3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate.
What is the SMILES notation for 3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate?
The canonical SMILES for 3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate is O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c([O-])c1[C@H]1[NH2+]CCc2c1[nH]c1ccccc21.
What is the InChIKey of 3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate?
The InChIKey is VJPVJRLHEBEUEV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c22-11-5-7-12(8-6-11)26-20(28)16(19(27)25-21(26)29)18-17-14(9-10-23-18)13-3-1-2-4-15(13)24-17/h1-8,18,23-24,28H,9-10H2,(H,25,27,29)/t18-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate?
3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate has a molecular weight of 408.85 g/mol, XLogP of 0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate is sourced from PubChem (CID 1427904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).