3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C27H31F4N3O3 — CID 164609767

IUPAC3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(CCCO)C3)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C27H31F4N3O3/c1-16-9-20-19-5-2-3-6-23(19)32-25(20)26(34(16)14-27(30,31)15-36)24-21(28)10-17(11-22(24)29)37-18-12-33(13-18)7-4-8-35/h2-3,5-6,10-11,16,18,26,32,35-36H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1
InChIKeyUFHQYKIUIAUWCB-AKJBCIBTSA-N
MW521.56 g/mol
LogP3.86
Rot. Bonds9

About 3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 164609767) has the molecular formula C27H31F4N3O3 and a molecular weight of 521.56 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
PubChem CID164609767
Molecular FormulaC27H31F4N3O3
Molecular Weight521.56 g/mol
Exact Mass521.23
IUPAC Name3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(CCCO)C3)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C27H31F4N3O3/c1-16-9-20-19-5-2-3-6-23(19)32-25(20)26(34(16)14-27(30,31)15-36)24-21(28)10-17(11-22(24)29)37-18-12-33(13-18)7-4-8-35/h2-3,5-6,10-11,16,18,26,32,35-36H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1
InChIKeyUFHQYKIUIAUWCB-AKJBCIBTSA-N
XLogP3.86
TPSA71.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 164609767) is 3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(CCCO)C3)cc2F)N1CC(F)(F)CO.
What is the InChIKey of 3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The InChIKey is UFHQYKIUIAUWCB-AKJBCIBTSA-N. The full InChI is InChI=1S/C27H31F4N3O3/c1-16-9-20-19-5-2-3-6-23(19)32-25(20)26(34(16)14-27(30,31)15-36)24-21(28)10-17(11-22(24)29)37-18-12-33(13-18)7-4-8-35/h2-3,5-6,10-11,16,18,26,32,35-36H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1.
What are the key properties of 3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 521.56 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 164609767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).