2-[2-(3,5-difluorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]acetic acid;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C30H36F4N4O2 — CID 164923310

About 2-[2-(3,5-difluorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]acetic acid;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[2-(3,5-difluorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]acetic acid;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 164923310) has the molecular formula C30H36F4N4O2 and a molecular weight of 560.64 g/mol. Its IUPAC name is 2-[2-(3,5-difluorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]acetic acid;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 2-[2-(3,5-difluorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]acetic acid;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 164923310
• Molecular Formula: C30H36F4N4O2
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.28
• IUPAC Name: 2-[2-(3,5-difluorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]acetic acid;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CC1Cc2c([nH]c3ccccc23)CN1CC(C)(F)F.O=C(O)CN1CCC2(CCN(c3cc(F)cc(F)c3)C2)C1
• InChI: InChI=1S/C15H18F2N2O2.C15H18F2N2/c16-11-5-12(17)7-13(6-11)19-4-2-15(10-19)1-3-18(9-15)8-14(20)21;1-10-7-12-11-5-3-4-6-13(11)18-14(12)8-19(10)9-15(2,16)17/h5-7H,1-4,8-10H2,(H,20,21);3-6,10,18H,7-9H2,1-2H3
• InChIKey: PKAMXBHKHMQVLN-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 62.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
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 2-[2-(3,5-difluorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]acetic acid;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 2-[2-(3,5-difluorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]acetic acid;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 164923310) is 2-[2-(3,5-difluorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]acetic acid;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 2-[2-(3,5-difluorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]acetic acid;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 2-[2-(3,5-difluorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]acetic acid;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC1Cc2c([nH]c3ccccc23)CN1CC(C)(F)F.O=C(O)CN1CCC2(CCN(c3cc(F)cc(F)c3)C2)C1.

What is the InChIKey of 2-[2-(3,5-difluorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]acetic acid;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is PKAMXBHKHMQVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2.C15H18F2N2/c16-11-5-12(17)7-13(6-11)19-4-2-15(10-19)1-3-18(9-15)8-14(20)21;1-10-7-12-11-5-3-4-6-13(11)18-14(12)8-19(10)9-15(2,16)17/h5-7H,1-4,8-10H2,(H,20,21);3-6,10,18H,7-9H2,1-2H3.

What are the key properties of 2-[2-(3,5-difluorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]acetic acid;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

2-[2-(3,5-difluorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]acetic acid;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 560.64 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-difluorophenyl)-2,7-diazaspiro[4.4]nonan-7-yl]acetic acid;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 164923310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).