3-chloro-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]phenyl]benzoic acid

C29H26ClF3N2O2 — CID 166632314

IUPAC3-chloro-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]phenyl]benzoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3ccc(C(=O)O)cc3Cl)cc2F)N1CC(C)(C)F
InChIInChI=1S/C29H26ClF3N2O2/c1-15-10-20-19-6-4-5-7-24(19)34-26(20)27(35(15)14-29(2,3)33)25-22(31)12-17(13-23(25)32)18-9-8-16(28(36)37)11-21(18)30/h4-9,11-13,15,27,34H,10,14H2,1-3H3,(H,36,37)/t15-,27-/m1/s1
InChIKeyZLWZCGYFBNOBMP-YVORESIASA-N
MW526.99 g/mol
LogP7.55
Rot. Bonds5

About 3-chloro-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]phenyl]benzoic acid

3-chloro-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]phenyl]benzoic acid (PubChem CID 166632314) has the molecular formula C29H26ClF3N2O2 and a molecular weight of 526.99 g/mol. Its IUPAC name is 3-chloro-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]phenyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-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]phenyl]benzoic acid
PubChem CID166632314
Molecular FormulaC29H26ClF3N2O2
Molecular Weight526.99 g/mol
Exact Mass526.16
IUPAC Name3-chloro-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]phenyl]benzoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3ccc(C(=O)O)cc3Cl)cc2F)N1CC(C)(C)F
InChIInChI=1S/C29H26ClF3N2O2/c1-15-10-20-19-6-4-5-7-24(19)34-26(20)27(35(15)14-29(2,3)33)25-22(31)12-17(13-23(25)32)18-9-8-16(28(36)37)11-21(18)30/h4-9,11-13,15,27,34H,10,14H2,1-3H3,(H,36,37)/t15-,27-/m1/s1
InChIKeyZLWZCGYFBNOBMP-YVORESIASA-N
XLogP7.55
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.99
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 155907493
ERalpha degrader-2
CID 135230895
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]phenyl]benzoic acid
CID 135230966
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CID 135234648
4-[3,5-dichloro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid
CID 141522694
4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-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]phenyl]benzoic acid?
The IUPAC name of 3-chloro-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]phenyl]benzoic acid (CID 166632314) is 3-chloro-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]phenyl]benzoic acid.
What is the SMILES notation for 3-chloro-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]phenyl]benzoic acid?
The canonical SMILES for 3-chloro-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]phenyl]benzoic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3ccc(C(=O)O)cc3Cl)cc2F)N1CC(C)(C)F.
What is the InChIKey of 3-chloro-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]phenyl]benzoic acid?
The InChIKey is ZLWZCGYFBNOBMP-YVORESIASA-N. The full InChI is InChI=1S/C29H26ClF3N2O2/c1-15-10-20-19-6-4-5-7-24(19)34-26(20)27(35(15)14-29(2,3)33)25-22(31)12-17(13-23(25)32)18-9-8-16(28(36)37)11-21(18)30/h4-9,11-13,15,27,34H,10,14H2,1-3H3,(H,36,37)/t15-,27-/m1/s1.
What are the key properties of 3-chloro-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]phenyl]benzoic acid?
3-chloro-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]phenyl]benzoic acid has a molecular weight of 526.99 g/mol, XLogP of 7.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-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]phenyl]benzoic acid is sourced from PubChem (CID 166632314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).