(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-7-ethenyl-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C30H33F6N3 — CID 170959915

About (3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-7-ethenyl-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-7-ethenyl-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 170959915) has the molecular formula C30H33F6N3 and a molecular weight of 549.60 g/mol. Its IUPAC name is (3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-7-ethenyl-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-7-ethenyl-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 170959915
• Molecular Formula: C30H33F6N3
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.26
• IUPAC Name: (3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-7-ethenyl-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: C=Cc1ccc2c3c([nH]c2c1)C(c1c(F)cc(CC2CCN(CCCF)C2)cc1F)N(CC(F)(F)F)[C@H](C)C3
• InChI: InChI=1S/C30H33F6N3/c1-3-19-5-6-22-23-11-18(2)39(17-30(34,35)36)29(28(23)37-26(22)15-19)27-24(32)13-21(14-25(27)33)12-20-7-10-38(16-20)9-4-8-31/h3,5-6,13-15,18,20,29,37H,1,4,7-12,16-17H2,2H3/t18-,20?,29?/m1/s1
• InChIKey: QRHANVSEKOZDKF-OZJAZRDFSA-N
• XLogP: 7.21
• TPSA: 22.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-7-ethenyl-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-7-ethenyl-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 170959915) is (3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-7-ethenyl-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-7-ethenyl-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-7-ethenyl-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is C=Cc1ccc2c3c([nH]c2c1)C(c1c(F)cc(CC2CCN(CCCF)C2)cc1F)N(CC(F)(F)F)[C@H](C)C3.

What is the InChIKey of (3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-7-ethenyl-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is QRHANVSEKOZDKF-OZJAZRDFSA-N. The full InChI is InChI=1S/C30H33F6N3/c1-3-19-5-6-22-23-11-18(2)39(17-30(34,35)36)29(28(23)37-26(22)15-19)27-24(32)13-21(14-25(27)33)12-20-7-10-38(16-20)9-4-8-31/h3,5-6,13-15,18,20,29,37H,1,4,7-12,16-17H2,2H3/t18-,20?,29?/m1/s1.

What are the key properties of (3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-7-ethenyl-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-7-ethenyl-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 549.60 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-7-ethenyl-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 170959915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).