2-[7-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid

C33H41F3N4O3 — CID 138693552

IUPAC2-[7-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCC4(CC3)CN(CC(=O)O)C4)cc2F)N1CC(C)(C)F
InChIInChI=1S/C33H41F3N4O3/c1-21-14-24-23-6-4-5-7-27(23)37-30(24)31(40(21)18-32(2,3)36)29-25(34)15-22(16-26(29)35)43-13-12-38-10-8-33(9-11-38)19-39(20-33)17-28(41)42/h4-7,15-16,21,31,37H,8-14,17-20H2,1-3H3,(H,41,42)/t21-,31-/m1/s1
InChIKeyQQTNJHBKEIZTPQ-ROTAYESASA-N
MW598.71 g/mol
LogP5.39
Rot. Bonds9

About 2-[7-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid

2-[7-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid (PubChem CID 138693552) has the molecular formula C33H41F3N4O3 and a molecular weight of 598.71 g/mol. Its IUPAC name is 2-[7-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid
PubChem CID138693552
Molecular FormulaC33H41F3N4O3
Molecular Weight598.71 g/mol
Exact Mass598.31
IUPAC Name2-[7-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCC4(CC3)CN(CC(=O)O)C4)cc2F)N1CC(C)(C)F
InChIInChI=1S/C33H41F3N4O3/c1-21-14-24-23-6-4-5-7-27(23)37-30(24)31(40(21)18-32(2,3)36)29-25(34)15-22(16-26(29)35)43-13-12-38-10-8-33(9-11-38)19-39(20-33)17-28(41)42/h4-7,15-16,21,31,37H,8-14,17-20H2,1-3H3,(H,41,42)/t21-,31-/m1/s1
InChIKeyQQTNJHBKEIZTPQ-ROTAYESASA-N
XLogP5.39
TPSA72.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[7-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid?
The IUPAC name of 2-[7-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid (CID 138693552) is 2-[7-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid?
The canonical SMILES for 2-[7-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCC4(CC3)CN(CC(=O)O)C4)cc2F)N1CC(C)(C)F.
What is the InChIKey of 2-[7-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid?
The InChIKey is QQTNJHBKEIZTPQ-ROTAYESASA-N. The full InChI is InChI=1S/C33H41F3N4O3/c1-21-14-24-23-6-4-5-7-27(23)37-30(24)31(40(21)18-32(2,3)36)29-25(34)15-22(16-26(29)35)43-13-12-38-10-8-33(9-11-38)19-39(20-33)17-28(41)42/h4-7,15-16,21,31,37H,8-14,17-20H2,1-3H3,(H,41,42)/t21-,31-/m1/s1.
What are the key properties of 2-[7-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid?
2-[7-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid has a molecular weight of 598.71 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid is sourced from PubChem (CID 138693552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).