1-cyclopropyl-1-[6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol

C32H34FN5O3 — CID 118196488

IUPAC1-cyclopropyl-1-[6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol
SMILESCOc1nnn(C)c1-c1cnc2c3ccc(C(C)(O)C4CC4)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H34FN5O3/c1-32(39,22-9-10-22)24-12-11-23-27-25(17-21(18-34-27)29-31(40-3)35-36-37(29)2)38(30(23)26(24)33)28(19-7-5-4-6-8-19)20-13-15-41-16-14-20/h4-8,11-12,17-18,20,22,28,39H,9-10,13-16H2,1-3H3/t28-,32?/m1/s1
InChIKeyIYNVEWLLXQZFBM-MOFFZIGISA-N
MW555.65 g/mol
LogP5.77
Rot. Bonds7

About 1-cyclopropyl-1-[6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol

1-cyclopropyl-1-[6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol (PubChem CID 118196488) has the molecular formula C32H34FN5O3 and a molecular weight of 555.65 g/mol. Its IUPAC name is 1-cyclopropyl-1-[6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol.

Molecular Properties

Compound Name1-cyclopropyl-1-[6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol
PubChem CID118196488
Molecular FormulaC32H34FN5O3
Molecular Weight555.65 g/mol
Exact Mass555.26
IUPAC Name1-cyclopropyl-1-[6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol
SMILESCOc1nnn(C)c1-c1cnc2c3ccc(C(C)(O)C4CC4)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H34FN5O3/c1-32(39,22-9-10-22)24-12-11-23-27-25(17-21(18-34-27)29-31(40-3)35-36-37(29)2)38(30(23)26(24)33)28(19-7-5-4-6-8-19)20-13-15-41-16-14-20/h4-8,11-12,17-18,20,22,28,39H,9-10,13-16H2,1-3H3/t28-,32?/m1/s1
InChIKeyIYNVEWLLXQZFBM-MOFFZIGISA-N
XLogP5.77
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol?
The IUPAC name of 1-cyclopropyl-1-[6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol (CID 118196488) is 1-cyclopropyl-1-[6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol.
What is the SMILES notation for 1-cyclopropyl-1-[6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol?
The canonical SMILES for 1-cyclopropyl-1-[6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol is COc1nnn(C)c1-c1cnc2c3ccc(C(C)(O)C4CC4)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 1-cyclopropyl-1-[6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol?
The InChIKey is IYNVEWLLXQZFBM-MOFFZIGISA-N. The full InChI is InChI=1S/C32H34FN5O3/c1-32(39,22-9-10-22)24-12-11-23-27-25(17-21(18-34-27)29-31(40-3)35-36-37(29)2)38(30(23)26(24)33)28(19-7-5-4-6-8-19)20-13-15-41-16-14-20/h4-8,11-12,17-18,20,22,28,39H,9-10,13-16H2,1-3H3/t28-,32?/m1/s1.
What are the key properties of 1-cyclopropyl-1-[6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol?
1-cyclopropyl-1-[6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol has a molecular weight of 555.65 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol is sourced from PubChem (CID 118196488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).