2-[3-(3,5-dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C31H32F2N4O2 — CID 122675749

IUPAC2-[3-(3,5-dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1ncn(C)c1-c1cnc2c3cc(F)c(C(C)(C)O)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H32F2N4O2/c1-18-29(36(4)17-35-18)21-13-27-28(34-16-21)23-14-25(33)24(31(2,3)38)15-26(23)37(27)30(20-9-11-39-12-10-20)19-5-7-22(32)8-6-19/h5-8,13-17,20,30,38H,9-12H2,1-4H3
InChIKeySRSVHFCKXXGAOS-UHFFFAOYSA-N
MW530.62 g/mol
LogP6.42
Rot. Bonds5

About 2-[3-(3,5-dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(3,5-dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 122675749) has the molecular formula C31H32F2N4O2 and a molecular weight of 530.62 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(3,5-dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID122675749
Molecular FormulaC31H32F2N4O2
Molecular Weight530.62 g/mol
Exact Mass530.25
IUPAC Name2-[3-(3,5-dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1ncn(C)c1-c1cnc2c3cc(F)c(C(C)(C)O)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H32F2N4O2/c1-18-29(36(4)17-35-18)21-13-27-28(34-16-21)23-14-25(33)24(31(2,3)38)15-26(23)37(27)30(20-9-11-39-12-10-20)19-5-7-22(32)8-6-19/h5-8,13-17,20,30,38H,9-12H2,1-4H3
InChIKeySRSVHFCKXXGAOS-UHFFFAOYSA-N
XLogP6.42
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(3,5-dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(3,5-dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 122675749) is 2-[3-(3,5-dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(3,5-dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(3,5-dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1ncn(C)c1-c1cnc2c3cc(F)c(C(C)(C)O)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[3-(3,5-dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is SRSVHFCKXXGAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O2/c1-18-29(36(4)17-35-18)21-13-27-28(34-16-21)23-14-25(33)24(31(2,3)38)15-26(23)37(27)30(20-9-11-39-12-10-20)19-5-7-22(32)8-6-19/h5-8,13-17,20,30,38H,9-12H2,1-4H3.
What are the key properties of 2-[3-(3,5-dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(3,5-dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 530.62 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylimidazol-4-yl)-8-fluoro-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 122675749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).