1-[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]pyrrolidine-3-carboxylic acid

C27H30F3N3O2 — CID 135230859

IUPAC1-[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]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(C(=O)O)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C27H30F3N3O2/c1-15-10-19-18-6-4-5-7-22(18)31-24(19)25(33(15)14-27(2,3)30)23-20(28)11-17(12-21(23)29)32-9-8-16(13-32)26(34)35/h4-7,11-12,15-16,25,31H,8-10,13-14H2,1-3H3,(H,34,35)/t15-,16?,25-/m1/s1
InChIKeyBJPAQRHSSKRZCJ-FQHICDKESA-N
MW485.55 g/mol
LogP5.44
Rot. Bonds5

About 1-[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]pyrrolidine-3-carboxylic acid

1-[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]pyrrolidine-3-carboxylic acid (PubChem CID 135230859) has the molecular formula C27H30F3N3O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 1-[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]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[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]pyrrolidine-3-carboxylic acid
PubChem CID135230859
Molecular FormulaC27H30F3N3O2
Molecular Weight485.55 g/mol
Exact Mass485.23
IUPAC Name1-[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]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(C(=O)O)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C27H30F3N3O2/c1-15-10-19-18-6-4-5-7-22(18)31-24(19)25(33(15)14-27(2,3)30)23-20(28)11-17(12-21(23)29)32-9-8-16(13-32)26(34)35/h4-7,11-12,15-16,25,31H,8-10,13-14H2,1-3H3,(H,34,35)/t15-,16?,25-/m1/s1
InChIKeyBJPAQRHSSKRZCJ-FQHICDKESA-N
XLogP5.44
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[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]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[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]pyrrolidine-3-carboxylic acid (CID 135230859) is 1-[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]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[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]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[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]pyrrolidine-3-carboxylic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(C(=O)O)C3)cc2F)N1CC(C)(C)F.
What is the InChIKey of 1-[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]pyrrolidine-3-carboxylic acid?
The InChIKey is BJPAQRHSSKRZCJ-FQHICDKESA-N. The full InChI is InChI=1S/C27H30F3N3O2/c1-15-10-19-18-6-4-5-7-22(18)31-24(19)25(33(15)14-27(2,3)30)23-20(28)11-17(12-21(23)29)32-9-8-16(13-32)26(34)35/h4-7,11-12,15-16,25,31H,8-10,13-14H2,1-3H3,(H,34,35)/t15-,16?,25-/m1/s1.
What are the key properties of 1-[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]pyrrolidine-3-carboxylic acid?
1-[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]pyrrolidine-3-carboxylic acid has a molecular weight of 485.55 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135230859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).