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

C30H31F3N4O2 — CID 155475474

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

4-[(1R,3R)-1-[1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]ethenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanenitrile (PubChem CID 155475474) has the molecular formula C30H31F3N4O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is 4-[(1R,3R)-1-[1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]ethenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanenitrile.

Molecular Properties

• Compound Name: 4-[(1R,3R)-1-[1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]ethenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanenitrile
• PubChem CID: 155475474
• Molecular Formula: C30H31F3N4O2
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.24
• IUPAC Name: 4-[(1R,3R)-1-[1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]ethenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanenitrile
• SMILES: C=C(c1c(F)cc(OCCN2CC(CF)C2)cc1F)[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C(=O)CCC#N
• InChI: InChI=1S/C30H31F3N4O2/c1-18-12-23-22-6-3-4-7-26(22)35-29(23)30(37(18)27(38)8-5-9-34)19(2)28-24(32)13-21(14-25(28)33)39-11-10-36-16-20(15-31)17-36/h3-4,6-7,13-14,18,20,30,35H,2,5,8,10-12,15-17H2,1H3/t18-,30-/m1/s1
• InChIKey: KWXXYXOVFYVROM-VPTFNQTCSA-N
• XLogP: 5.56
• TPSA: 72.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-1-[1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]ethenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanenitrile?

The IUPAC name of 4-[(1R,3R)-1-[1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]ethenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanenitrile (CID 155475474) is 4-[(1R,3R)-1-[1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]ethenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanenitrile.

What is the SMILES notation for 4-[(1R,3R)-1-[1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]ethenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanenitrile?

The canonical SMILES for 4-[(1R,3R)-1-[1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]ethenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanenitrile is C=C(c1c(F)cc(OCCN2CC(CF)C2)cc1F)[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C(=O)CCC#N.

What is the InChIKey of 4-[(1R,3R)-1-[1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]ethenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanenitrile?

The InChIKey is KWXXYXOVFYVROM-VPTFNQTCSA-N. The full InChI is InChI=1S/C30H31F3N4O2/c1-18-12-23-22-6-3-4-7-26(22)35-29(23)30(37(18)27(38)8-5-9-34)19(2)28-24(32)13-21(14-25(28)33)39-11-10-36-16-20(15-31)17-36/h3-4,6-7,13-14,18,20,30,35H,2,5,8,10-12,15-17H2,1H3/t18-,30-/m1/s1.

What are the key properties of 4-[(1R,3R)-1-[1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]ethenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanenitrile?

4-[(1R,3R)-1-[1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]ethenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanenitrile has a molecular weight of 536.60 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3R)-1-[1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]ethenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-oxobutanenitrile is sourced from PubChem (CID 155475474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).