4-[4-[3-[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]propyl]piperazin-1-yl]butanoic acid

C33H43F3N4O3 — CID 138693591

IUPAC4-[4-[3-[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]propyl]piperazin-1-yl]butanoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCN3CCN(CCCC(=O)O)CC3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C33H43F3N4O3/c1-22-18-25-24-8-4-5-9-28(24)37-31(25)32(40(22)21-33(2,3)36)30-26(34)19-23(20-27(30)35)43-17-7-12-39-15-13-38(14-16-39)11-6-10-29(41)42/h4-5,8-9,19-20,22,32,37H,6-7,10-18,21H2,1-3H3,(H,41,42)/t22-,32-/m1/s1
InChIKeyLWXTVNIMDHBWAQ-APYJYERMSA-N
MW600.73 g/mol
LogP5.78
Rot. Bonds12

About 4-[4-[3-[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]propyl]piperazin-1-yl]butanoic acid

4-[4-[3-[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]propyl]piperazin-1-yl]butanoic acid (PubChem CID 138693591) has the molecular formula C33H43F3N4O3 and a molecular weight of 600.73 g/mol. Its IUPAC name is 4-[4-[3-[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]propyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-[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]propyl]piperazin-1-yl]butanoic acid
PubChem CID138693591
Molecular FormulaC33H43F3N4O3
Molecular Weight600.73 g/mol
Exact Mass600.33
IUPAC Name4-[4-[3-[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]propyl]piperazin-1-yl]butanoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCN3CCN(CCCC(=O)O)CC3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C33H43F3N4O3/c1-22-18-25-24-8-4-5-9-28(24)37-31(25)32(40(22)21-33(2,3)36)30-26(34)19-23(20-27(30)35)43-17-7-12-39-15-13-38(14-16-39)11-6-10-29(41)42/h4-5,8-9,19-20,22,32,37H,6-7,10-18,21H2,1-3H3,(H,41,42)/t22-,32-/m1/s1
InChIKeyLWXTVNIMDHBWAQ-APYJYERMSA-N
XLogP5.78
TPSA72.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[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]piperazin-1-yl]ethoxy]acetic acid
CID 138693199
2-[6-[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]hexoxy]-2,2-difluoroacetic acid
CID 138693311
(1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 130330712
2-[3-[4-[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]butoxy]propoxy]acetic acid
CID 138693719
methyl 10-[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]decanoate
CID 138693749
(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 130330711
(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 146603037
ethyl 2-[8-[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]octoxy]acetate
CID 138693801
ethyl 2-[3-[3-[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]propoxy]propoxy]acetate
CID 138693858
N-[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]prop-2-enamide
CID 151368805
(1R,3R)-1-(2,6-difluoro-4-propoxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 163785399
4-[[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]methyl]cyclohexane-1-carboxylic acid
CID 174216942

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[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]propyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[3-[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]propyl]piperazin-1-yl]butanoic acid (CID 138693591) is 4-[4-[3-[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]propyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[3-[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]propyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[3-[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]propyl]piperazin-1-yl]butanoic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCN3CCN(CCCC(=O)O)CC3)cc2F)N1CC(C)(C)F.
What is the InChIKey of 4-[4-[3-[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]propyl]piperazin-1-yl]butanoic acid?
The InChIKey is LWXTVNIMDHBWAQ-APYJYERMSA-N. The full InChI is InChI=1S/C33H43F3N4O3/c1-22-18-25-24-8-4-5-9-28(24)37-31(25)32(40(22)21-33(2,3)36)30-26(34)19-23(20-27(30)35)43-17-7-12-39-15-13-38(14-16-39)11-6-10-29(41)42/h4-5,8-9,19-20,22,32,37H,6-7,10-18,21H2,1-3H3,(H,41,42)/t22-,32-/m1/s1.
What are the key properties of 4-[4-[3-[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]propyl]piperazin-1-yl]butanoic acid?
4-[4-[3-[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]propyl]piperazin-1-yl]butanoic acid has a molecular weight of 600.73 g/mol, XLogP of 5.78, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[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]propyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 138693591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).