2-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-(3-methylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C30H31FN4O2 — CID 122659439

IUPAC2-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-(3-methylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCn1cncc1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H31FN4O2/c1-30(2,36)22-6-9-24-25(15-22)35(26-14-21(16-33-28(24)26)27-17-32-18-34(27)3)29(20-10-12-37-13-11-20)19-4-7-23(31)8-5-19/h4-9,14-18,20,29,36H,10-13H2,1-3H3
InChIKeyACTOOADNIJCVDI-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.97
Rot. Bonds5

About 2-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-(3-methylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-(3-methylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 122659439) has the molecular formula C30H31FN4O2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-(3-methylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-(3-methylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID122659439
Molecular FormulaC30H31FN4O2
Molecular Weight498.60 g/mol
Exact Mass498.24
IUPAC Name2-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-(3-methylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCn1cncc1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H31FN4O2/c1-30(2,36)22-6-9-24-25(15-22)35(26-14-21(16-33-28(24)26)27-17-32-18-34(27)3)29(20-10-12-37-13-11-20)19-4-7-23(31)8-5-19/h4-9,14-18,20,29,36H,10-13H2,1-3H3
InChIKeyACTOOADNIJCVDI-UHFFFAOYSA-N
XLogP5.97
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-(3-methylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-(3-methylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 122659439) is 2-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-(3-methylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-(3-methylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-(3-methylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is Cn1cncc1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-(3-methylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is ACTOOADNIJCVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O2/c1-30(2,36)22-6-9-24-25(15-22)35(26-14-21(16-33-28(24)26)27-17-32-18-34(27)3)29(20-10-12-37-13-11-20)19-4-7-23(31)8-5-19/h4-9,14-18,20,29,36H,10-13H2,1-3H3.
What are the key properties of 2-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-(3-methylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-(3-methylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 498.60 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-(3-methylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 122659439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).