2-[9-[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]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid

C35H45F3N4O3 — CID 138693836

IUPAC2-[9-[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]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCC4(CC3)CCN(CC(=O)O)CC4)cc2F)N1CC(C)(C)F
InChIInChI=1S/C35H45F3N4O3/c1-23-18-26-25-6-4-5-7-29(25)39-32(26)33(42(23)22-34(2,3)38)31-27(36)19-24(20-28(31)37)45-17-16-40-12-8-35(9-13-40)10-14-41(15-11-35)21-30(43)44/h4-7,19-20,23,33,39H,8-18,21-22H2,1-3H3,(H,43,44)/t23-,33-/m1/s1
InChIKeyYZOSKYFWXUOQBX-PVAZPRTOSA-N
MW626.76 g/mol
LogP6.17
Rot. Bonds9

About 2-[9-[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]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid

2-[9-[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]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid (PubChem CID 138693836) has the molecular formula C35H45F3N4O3 and a molecular weight of 626.76 g/mol. Its IUPAC name is 2-[9-[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]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[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]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
PubChem CID138693836
Molecular FormulaC35H45F3N4O3
Molecular Weight626.76 g/mol
Exact Mass626.34
IUPAC Name2-[9-[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]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCC4(CC3)CCN(CC(=O)O)CC4)cc2F)N1CC(C)(C)F
InChIInChI=1S/C35H45F3N4O3/c1-23-18-26-25-6-4-5-7-29(25)39-32(26)33(42(23)22-34(2,3)38)31-27(36)19-24(20-28(31)37)45-17-16-40-12-8-35(9-13-40)10-14-41(15-11-35)21-30(43)44/h4-7,19-20,23,33,39H,8-18,21-22H2,1-3H3,(H,43,44)/t23-,33-/m1/s1
InChIKeyYZOSKYFWXUOQBX-PVAZPRTOSA-N
XLogP6.17
TPSA72.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[9-[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]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[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]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid?
The IUPAC name of 2-[9-[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]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid (CID 138693836) is 2-[9-[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]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid.
What is the SMILES notation for 2-[9-[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]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid?
The canonical SMILES for 2-[9-[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]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCC4(CC3)CCN(CC(=O)O)CC4)cc2F)N1CC(C)(C)F.
What is the InChIKey of 2-[9-[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]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid?
The InChIKey is YZOSKYFWXUOQBX-PVAZPRTOSA-N. The full InChI is InChI=1S/C35H45F3N4O3/c1-23-18-26-25-6-4-5-7-29(25)39-32(26)33(42(23)22-34(2,3)38)31-27(36)19-24(20-28(31)37)45-17-16-40-12-8-35(9-13-40)10-14-41(15-11-35)21-30(43)44/h4-7,19-20,23,33,39H,8-18,21-22H2,1-3H3,(H,43,44)/t23-,33-/m1/s1.
What are the key properties of 2-[9-[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]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid?
2-[9-[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]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid has a molecular weight of 626.76 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[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]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid is sourced from PubChem (CID 138693836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).