(1S,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-ethenyl-7-fluoro-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C29H32F5N3O — CID 154987668

IUPAC(1S,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-ethenyl-7-fluoro-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=C[C@H]1Cc2c([nH]c3cc(F)ccc23)[C@H](c2c(F)cc(OC3CN(CCCF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C29H32F5N3O/c1-4-18-11-22-21-7-6-17(31)10-25(21)35-27(22)28(37(18)16-29(2,3)34)26-23(32)12-19(13-24(26)33)38-20-14-36(15-20)9-5-8-30/h4,6-7,10,12-13,18,20,28,35H,1,5,8-9,11,14-16H2,2-3H3/t18-,28-/m0/s1
InChIKeyBHCHHURWFDYTBX-JMQGSBJISA-N
MW533.59 g/mol
LogP6.26
Rot. Bonds9

About (1S,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-ethenyl-7-fluoro-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-ethenyl-7-fluoro-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 154987668) has the molecular formula C29H32F5N3O and a molecular weight of 533.59 g/mol. Its IUPAC name is (1S,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-ethenyl-7-fluoro-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-ethenyl-7-fluoro-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID154987668
Molecular FormulaC29H32F5N3O
Molecular Weight533.59 g/mol
Exact Mass533.25
IUPAC Name(1S,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-ethenyl-7-fluoro-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=C[C@H]1Cc2c([nH]c3cc(F)ccc23)[C@H](c2c(F)cc(OC3CN(CCCF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C29H32F5N3O/c1-4-18-11-22-21-7-6-17(31)10-25(21)35-27(22)28(37(18)16-29(2,3)34)26-23(32)12-19(13-24(26)33)38-20-14-36(15-20)9-5-8-30/h4,6-7,10,12-13,18,20,28,35H,1,5,8-9,11,14-16H2,2-3H3/t18-,28-/m0/s1
InChIKeyBHCHHURWFDYTBX-JMQGSBJISA-N
XLogP6.26
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-ethenyl-7-fluoro-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1S,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-ethenyl-7-fluoro-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 154987668) is (1S,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-ethenyl-7-fluoro-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1S,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-ethenyl-7-fluoro-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1S,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-ethenyl-7-fluoro-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is C=C[C@H]1Cc2c([nH]c3cc(F)ccc23)[C@H](c2c(F)cc(OC3CN(CCCF)C3)cc2F)N1CC(C)(C)F.
What is the InChIKey of (1S,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-ethenyl-7-fluoro-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is BHCHHURWFDYTBX-JMQGSBJISA-N. The full InChI is InChI=1S/C29H32F5N3O/c1-4-18-11-22-21-7-6-17(31)10-25(21)35-27(22)28(37(18)16-29(2,3)34)26-23(32)12-19(13-24(26)33)38-20-14-36(15-20)9-5-8-30/h4,6-7,10,12-13,18,20,28,35H,1,5,8-9,11,14-16H2,2-3H3/t18-,28-/m0/s1.
What are the key properties of (1S,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-ethenyl-7-fluoro-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1S,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-ethenyl-7-fluoro-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 533.59 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-ethenyl-7-fluoro-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 154987668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).