(2R)-2-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid

C27H30F3N3O3 — CID 164619203

IUPAC(2R)-2-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1[C@H](C)C(=O)O
InChIInChI=1S/C27H30F3N3O3/c1-15-9-20-19-5-3-4-6-23(19)31-25(20)26(33(15)16(2)27(34)35)24-21(29)10-18(11-22(24)30)36-8-7-32-13-17(12-28)14-32/h3-6,10-11,15-17,26,31H,7-9,12-14H2,1-2H3,(H,34,35)/t15-,16-,26-/m1/s1
InChIKeyAWRMPCIASLTTTI-KVUUWBKYSA-N
MW501.55 g/mol
LogP4.54
Rot. Bonds8

About (2R)-2-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid

(2R)-2-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid (PubChem CID 164619203) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is (2R)-2-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
PubChem CID164619203
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name(2R)-2-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1[C@H](C)C(=O)O
InChIInChI=1S/C27H30F3N3O3/c1-15-9-20-19-5-3-4-6-23(19)31-25(20)26(33(15)16(2)27(34)35)24-21(29)10-18(11-22(24)30)36-8-7-32-13-17(12-28)14-32/h3-6,10-11,15-17,26,31H,7-9,12-14H2,1-2H3,(H,34,35)/t15-,16-,26-/m1/s1
InChIKeyAWRMPCIASLTTTI-KVUUWBKYSA-N
XLogP4.54
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2R)-2-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid?
The IUPAC name of (2R)-2-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid (CID 164619203) is (2R)-2-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid?
The InChIKey is AWRMPCIASLTTTI-KVUUWBKYSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c1-15-9-20-19-5-3-4-6-23(19)31-25(20)26(33(15)16(2)27(34)35)24-21(29)10-18(11-22(24)30)36-8-7-32-13-17(12-28)14-32/h3-6,10-11,15-17,26,31H,7-9,12-14H2,1-2H3,(H,34,35)/t15-,16-,26-/m1/s1.
What are the key properties of (2R)-2-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid?
(2R)-2-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid has a molecular weight of 501.55 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid is sourced from PubChem (CID 164619203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).