4-[(1R,3R)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile

C30H33F3N4O — CID 167072701

About 4-[(1R,3R)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile

4-[(1R,3R)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile (PubChem CID 167072701) has the molecular formula C30H33F3N4O and a molecular weight of 522.62 g/mol. Its IUPAC name is 4-[(1R,3R)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile.

Molecular Properties

• Compound Name: 4-[(1R,3R)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile
• PubChem CID: 167072701
• Molecular Formula: C30H33F3N4O
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.26
• IUPAC Name: 4-[(1R,3R)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile
• SMILES: C=C(CCC#N)N1[C@H](c2c(F)cc(O[C@@H]3CCN(CCCF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
• InChI: InChI=1S/C30H33F3N4O/c1-19(7-5-12-34)37-20(2)15-24-23-8-3-4-9-27(23)35-29(24)30(37)28-25(32)16-22(17-26(28)33)38-21-10-14-36(18-21)13-6-11-31/h3-4,8-9,16-17,20-21,30,35H,1,5-7,10-11,13-15,18H2,2H3/t20-,21-,30-/m1/s1
• InChIKey: DOMUBYDKVCZXQR-URCPOSBSSA-N
• XLogP: 6.41
• TPSA: 55.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	6.41
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-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile?

The IUPAC name of 4-[(1R,3R)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile (CID 167072701) is 4-[(1R,3R)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile.

What is the SMILES notation for 4-[(1R,3R)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile?

The canonical SMILES for 4-[(1R,3R)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile is C=C(CCC#N)N1[C@H](c2c(F)cc(O[C@@H]3CCN(CCCF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C.

What is the InChIKey of 4-[(1R,3R)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile?

The InChIKey is DOMUBYDKVCZXQR-URCPOSBSSA-N. The full InChI is InChI=1S/C30H33F3N4O/c1-19(7-5-12-34)37-20(2)15-24-23-8-3-4-9-27(23)35-29(24)30(37)28-25(32)16-22(17-26(28)33)38-21-10-14-36(18-21)13-6-11-31/h3-4,8-9,16-17,20-21,30,35H,1,5-7,10-11,13-15,18H2,2H3/t20-,21-,30-/m1/s1.

What are the key properties of 4-[(1R,3R)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile?

4-[(1R,3R)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile has a molecular weight of 522.62 g/mol, XLogP of 6.41, 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-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile is sourced from PubChem (CID 167072701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).