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

C28H30FN5O2 — CID 155802722

IUPAC2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-3-methoxy-1-phenylpropyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCOCC[C@@H](c1ccccc1)n1c2cc(-c3c(C)nnn3C)c(F)cc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C28H30FN5O2/c1-17-27(33(4)32-31-17)20-15-24-21(14-22(20)29)26-25(13-19(16-30-26)28(2,3)35)34(24)23(11-12-36-5)18-9-7-6-8-10-18/h6-10,13-16,23,35H,11-12H2,1-5H3/t23-/m0/s1
InChIKeyBBFWCHDDTJXPRG-QHCPKHFHSA-N
MW487.58 g/mol
LogP5.29
Rot. Bonds7

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

2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-3-methoxy-1-phenylpropyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 155802722) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-3-methoxy-1-phenylpropyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-3-methoxy-1-phenylpropyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID155802722
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-3-methoxy-1-phenylpropyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCOCC[C@@H](c1ccccc1)n1c2cc(-c3c(C)nnn3C)c(F)cc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C28H30FN5O2/c1-17-27(33(4)32-31-17)20-15-24-21(14-22(20)29)26-25(13-19(16-30-26)28(2,3)35)34(24)23(11-12-36-5)18-9-7-6-8-10-18/h6-10,13-16,23,35H,11-12H2,1-5H3/t23-/m0/s1
InChIKeyBBFWCHDDTJXPRG-QHCPKHFHSA-N
XLogP5.29
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-3-methoxy-1-phenylpropyl]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)-3-methoxy-1-phenylpropyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 155802722) is 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-3-methoxy-1-phenylpropyl]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)-3-methoxy-1-phenylpropyl]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)-3-methoxy-1-phenylpropyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is COCC[C@@H](c1ccccc1)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)-3-methoxy-1-phenylpropyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The InChIKey is BBFWCHDDTJXPRG-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-17-27(33(4)32-31-17)20-15-24-21(14-22(20)29)26-25(13-19(16-30-26)28(2,3)35)34(24)23(11-12-36-5)18-9-7-6-8-10-18/h6-10,13-16,23,35H,11-12H2,1-5H3/t23-/m0/s1.
What are the key properties of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-3-methoxy-1-phenylpropyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-3-methoxy-1-phenylpropyl]pyrido[3,2-b]indol-3-yl]propan-2-ol has a molecular weight of 487.58 g/mol, XLogP of 5.29, 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)-3-methoxy-1-phenylpropyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 155802722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).