2-[4,4-dimethyl-3-(5-pyrido[2,3-b]indol-9-yl-1H-pyrrol-2-yl)-2H-pyrimidin-3-ium-2-id-1-yl]phenol

C27H23N5O — CID 168721434

IUPAC2-[4,4-dimethyl-3-(5-pyrido[2,3-b]indol-9-yl-1H-pyrrol-2-yl)-2H-pyrimidin-3-ium-2-id-1-yl]phenol
SMILESCC1(C)C=CN(c2ccccc2O)[C-]=[N+]1c1ccc(-n2c3ccccc3c3cccnc32)[nH]1
InChIInChI=1S/C27H23N5O/c1-27(2)15-17-30(22-11-5-6-12-23(22)33)18-31(27)24-13-14-25(29-24)32-21-10-4-3-8-19(21)20-9-7-16-28-26(20)32/h3-17,29,33H,1-2H3
InChIKeyGRWZVWQUZFCNML-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.57
Rot. Bonds3

About 2-[4,4-dimethyl-3-(5-pyrido[2,3-b]indol-9-yl-1H-pyrrol-2-yl)-2H-pyrimidin-3-ium-2-id-1-yl]phenol

2-[4,4-dimethyl-3-(5-pyrido[2,3-b]indol-9-yl-1H-pyrrol-2-yl)-2H-pyrimidin-3-ium-2-id-1-yl]phenol (PubChem CID 168721434) has the molecular formula C27H23N5O and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[4,4-dimethyl-3-(5-pyrido[2,3-b]indol-9-yl-1H-pyrrol-2-yl)-2H-pyrimidin-3-ium-2-id-1-yl]phenol.

Molecular Properties

Compound Name2-[4,4-dimethyl-3-(5-pyrido[2,3-b]indol-9-yl-1H-pyrrol-2-yl)-2H-pyrimidin-3-ium-2-id-1-yl]phenol
PubChem CID168721434
Molecular FormulaC27H23N5O
Molecular Weight433.52 g/mol
Exact Mass433.19
IUPAC Name2-[4,4-dimethyl-3-(5-pyrido[2,3-b]indol-9-yl-1H-pyrrol-2-yl)-2H-pyrimidin-3-ium-2-id-1-yl]phenol
SMILESCC1(C)C=CN(c2ccccc2O)[C-]=[N+]1c1ccc(-n2c3ccccc3c3cccnc32)[nH]1
InChIInChI=1S/C27H23N5O/c1-27(2)15-17-30(22-11-5-6-12-23(22)33)18-31(27)24-13-14-25(29-24)32-21-10-4-3-8-19(21)20-9-7-16-28-26(20)32/h3-17,29,33H,1-2H3
InChIKeyGRWZVWQUZFCNML-UHFFFAOYSA-N
XLogP5.57
TPSA60.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-(2-bromophenyl)pyrido[2,3-b]indole
CID 170774308
9-phenylpyrido[2,3-b]indole
CID 15939260
9-methylpyrido[2,3-b]indole
CID 12596580
2-[9-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)carbazol-2-yl]phenol
CID 164823525
platinum;2-[9-(3-pyrido[2,3-b]indol-9-ylbenzene-2-id-1-yl)pyrido[2,3-b]indol-2-yl]phenol
CID 164823577
6-pyrido[2,3-b]indol-9-yl-9-tetraphenylen-2-ylpyrido[2,3-b]indole
CID 137095996
6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylpyrido[2,3-b]indole
CID 168845228
platinum;2-[9-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]phenol
CID 164823524
ethane;9-methylpyrido[2,3-b]indole;propane
CID 171072564
9-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrido[2,3-b]indole
CID 70836919
9-[3-[[4-(3-methyl-2H-benzimidazol-2-id-1-yl)-3H-pyridin-3-id-2-yl]oxy]benzene-2-id-1-yl]pyrido[2,3-b]indole;platinum
CID 168848405
9-(3-phenyl-5-pyridin-2-ylphenyl)pyrido[2,3-b]indole
CID 158284892

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-dimethyl-3-(5-pyrido[2,3-b]indol-9-yl-1H-pyrrol-2-yl)-2H-pyrimidin-3-ium-2-id-1-yl]phenol?
The IUPAC name of 2-[4,4-dimethyl-3-(5-pyrido[2,3-b]indol-9-yl-1H-pyrrol-2-yl)-2H-pyrimidin-3-ium-2-id-1-yl]phenol (CID 168721434) is 2-[4,4-dimethyl-3-(5-pyrido[2,3-b]indol-9-yl-1H-pyrrol-2-yl)-2H-pyrimidin-3-ium-2-id-1-yl]phenol.
What is the SMILES notation for 2-[4,4-dimethyl-3-(5-pyrido[2,3-b]indol-9-yl-1H-pyrrol-2-yl)-2H-pyrimidin-3-ium-2-id-1-yl]phenol?
The canonical SMILES for 2-[4,4-dimethyl-3-(5-pyrido[2,3-b]indol-9-yl-1H-pyrrol-2-yl)-2H-pyrimidin-3-ium-2-id-1-yl]phenol is CC1(C)C=CN(c2ccccc2O)[C-]=[N+]1c1ccc(-n2c3ccccc3c3cccnc32)[nH]1.
What is the InChIKey of 2-[4,4-dimethyl-3-(5-pyrido[2,3-b]indol-9-yl-1H-pyrrol-2-yl)-2H-pyrimidin-3-ium-2-id-1-yl]phenol?
The InChIKey is GRWZVWQUZFCNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O/c1-27(2)15-17-30(22-11-5-6-12-23(22)33)18-31(27)24-13-14-25(29-24)32-21-10-4-3-8-19(21)20-9-7-16-28-26(20)32/h3-17,29,33H,1-2H3.
What are the key properties of 2-[4,4-dimethyl-3-(5-pyrido[2,3-b]indol-9-yl-1H-pyrrol-2-yl)-2H-pyrimidin-3-ium-2-id-1-yl]phenol?
2-[4,4-dimethyl-3-(5-pyrido[2,3-b]indol-9-yl-1H-pyrrol-2-yl)-2H-pyrimidin-3-ium-2-id-1-yl]phenol has a molecular weight of 433.52 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-dimethyl-3-(5-pyrido[2,3-b]indol-9-yl-1H-pyrrol-2-yl)-2H-pyrimidin-3-ium-2-id-1-yl]phenol is sourced from PubChem (CID 168721434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).