(2S)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N,N,2-trimethylpropanamide

C31H40F2N4O2 — CID 159344405

About (2S)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N,N,2-trimethylpropanamide

(2S)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N,N,2-trimethylpropanamide (PubChem CID 159344405) has the molecular formula C31H40F2N4O2 and a molecular weight of 538.68 g/mol. Its IUPAC name is (2S)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N,N,2-trimethylpropanamide.

Molecular Properties

• Compound Name: (2S)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N,N,2-trimethylpropanamide
• PubChem CID: 159344405
• Molecular Formula: C31H40F2N4O2
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.31
• IUPAC Name: (2S)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N,N,2-trimethylpropanamide
• SMILES: CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C[C@H](C)C(=O)N(C)C)c(F)c2)C1
• InChI: InChI=1S/C31H40F2N4O2/c1-6-21-17-36(18-21)11-12-39-22-14-25(32)28(26(33)15-22)30-29-24(23-9-7-8-10-27(23)34-29)13-20(3)37(30)16-19(2)31(38)35(4)5/h7-10,14-15,19-21,30,34H,6,11-13,16-18H2,1-5H3/t19-,20+,30+/m0/s1
• InChIKey: UGGRBYAZFZRJEH-FHFCDEBKSA-N
• XLogP: 5.23
• TPSA: 51.81 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	538.68
LogP ≤ 5	5.23
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 (2S)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N,N,2-trimethylpropanamide?

The IUPAC name of (2S)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N,N,2-trimethylpropanamide (CID 159344405) is (2S)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N,N,2-trimethylpropanamide.

What is the SMILES notation for (2S)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N,N,2-trimethylpropanamide?

The canonical SMILES for (2S)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N,N,2-trimethylpropanamide is CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C[C@H](C)C(=O)N(C)C)c(F)c2)C1.

What is the InChIKey of (2S)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N,N,2-trimethylpropanamide?

The InChIKey is UGGRBYAZFZRJEH-FHFCDEBKSA-N. The full InChI is InChI=1S/C31H40F2N4O2/c1-6-21-17-36(18-21)11-12-39-22-14-25(32)28(26(33)15-22)30-29-24(23-9-7-8-10-27(23)34-29)13-20(3)37(30)16-19(2)31(38)35(4)5/h7-10,14-15,19-21,30,34H,6,11-13,16-18H2,1-5H3/t19-,20+,30+/m0/s1.

What are the key properties of (2S)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N,N,2-trimethylpropanamide?

(2S)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N,N,2-trimethylpropanamide has a molecular weight of 538.68 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N,N,2-trimethylpropanamide is sourced from PubChem (CID 159344405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).