2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-pyridin-2-ylpentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol

C28H31FN6O — CID 155802711

IUPAC2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-pyridin-2-ylpentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCCCC[C@@H](c1ccccn1)n1c2cc(-c3c(C)nnn3C)c(F)cc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C28H31FN6O/c1-6-7-11-23(22-10-8-9-12-30-22)35-24-15-19(27-17(2)32-33-34(27)5)21(29)14-20(24)26-25(35)13-18(16-31-26)28(3,4)36/h8-10,12-16,23,36H,6-7,11H2,1-5H3/t23-/m0/s1
InChIKeyUIPQXDHNSMFLFF-QHCPKHFHSA-N
MW486.60 g/mol
LogP5.83
Rot. Bonds7

About 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-pyridin-2-ylpentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol

2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-pyridin-2-ylpentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 155802711) has the molecular formula C28H31FN6O and a molecular weight of 486.60 g/mol. Its IUPAC name is 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-pyridin-2-ylpentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-pyridin-2-ylpentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID155802711
Molecular FormulaC28H31FN6O
Molecular Weight486.60 g/mol
Exact Mass486.25
IUPAC Name2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-pyridin-2-ylpentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCCCC[C@@H](c1ccccn1)n1c2cc(-c3c(C)nnn3C)c(F)cc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C28H31FN6O/c1-6-7-11-23(22-10-8-9-12-30-22)35-24-15-19(27-17(2)32-33-34(27)5)21(29)14-20(24)26-25(35)13-18(16-31-26)28(3,4)36/h8-10,12-16,23,36H,6-7,11H2,1-5H3/t23-/m0/s1
InChIKeyUIPQXDHNSMFLFF-QHCPKHFHSA-N
XLogP5.83
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-pyridin-2-ylpentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-pyridin-2-ylpentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-pyridin-2-ylpentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 155802711) is 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-pyridin-2-ylpentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-pyridin-2-ylpentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The canonical SMILES for 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-pyridin-2-ylpentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is CCCC[C@@H](c1ccccn1)n1c2cc(-c3c(C)nnn3C)c(F)cc2c2ncc(C(C)(C)O)cc21.
What is the InChIKey of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-pyridin-2-ylpentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The InChIKey is UIPQXDHNSMFLFF-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31FN6O/c1-6-7-11-23(22-10-8-9-12-30-22)35-24-15-19(27-17(2)32-33-34(27)5)21(29)14-20(24)26-25(35)13-18(16-31-26)28(3,4)36/h8-10,12-16,23,36H,6-7,11H2,1-5H3/t23-/m0/s1.
What are the key properties of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-pyridin-2-ylpentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-pyridin-2-ylpentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol has a molecular weight of 486.60 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-pyridin-2-ylpentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 155802711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).