(2S)-3-[(1R,3R)-1-[6-chloro-2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid

C27H32ClF2N3O3 — CID 135277063

IUPAC(2S)-3-[(1R,3R)-1-[6-chloro-2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)ccc(OCCNCCCF)c2F)N1C[C@H](C)C(=O)O
InChIInChI=1S/C27H32ClF2N3O3/c1-16(27(34)35)15-33-17(2)14-19-18-6-3-4-7-21(18)32-25(19)26(33)23-20(28)8-9-22(24(23)30)36-13-12-31-11-5-10-29/h3-4,6-9,16-17,26,31-32H,5,10-15H2,1-2H3,(H,34,35)/t16-,17+,26+/m0/s1
InChIKeyFYNCLYVDXSJMEF-PAPQREIWSA-N
MW520.02 g/mol
LogP5.35
Rot. Bonds11

About (2S)-3-[(1R,3R)-1-[6-chloro-2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid

(2S)-3-[(1R,3R)-1-[6-chloro-2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (PubChem CID 135277063) has the molecular formula C27H32ClF2N3O3 and a molecular weight of 520.02 g/mol. Its IUPAC name is (2S)-3-[(1R,3R)-1-[6-chloro-2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(1R,3R)-1-[6-chloro-2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
PubChem CID135277063
Molecular FormulaC27H32ClF2N3O3
Molecular Weight520.02 g/mol
Exact Mass519.21
IUPAC Name(2S)-3-[(1R,3R)-1-[6-chloro-2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)ccc(OCCNCCCF)c2F)N1C[C@H](C)C(=O)O
InChIInChI=1S/C27H32ClF2N3O3/c1-16(27(34)35)15-33-17(2)14-19-18-6-3-4-7-21(18)32-25(19)26(33)23-20(28)8-9-22(24(23)30)36-13-12-31-11-5-10-29/h3-4,6-9,16-17,26,31-32H,5,10-15H2,1-2H3,(H,34,35)/t16-,17+,26+/m0/s1
InChIKeyFYNCLYVDXSJMEF-PAPQREIWSA-N
XLogP5.35
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.02
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1R,3R)-1-[6-chloro-2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[(1R,3R)-1-[6-chloro-2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (CID 135277063) is (2S)-3-[(1R,3R)-1-[6-chloro-2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[(1R,3R)-1-[6-chloro-2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[(1R,3R)-1-[6-chloro-2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)ccc(OCCNCCCF)c2F)N1C[C@H](C)C(=O)O.
What is the InChIKey of (2S)-3-[(1R,3R)-1-[6-chloro-2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The InChIKey is FYNCLYVDXSJMEF-PAPQREIWSA-N. The full InChI is InChI=1S/C27H32ClF2N3O3/c1-16(27(34)35)15-33-17(2)14-19-18-6-3-4-7-21(18)32-25(19)26(33)23-20(28)8-9-22(24(23)30)36-13-12-31-11-5-10-29/h3-4,6-9,16-17,26,31-32H,5,10-15H2,1-2H3,(H,34,35)/t16-,17+,26+/m0/s1.
What are the key properties of (2S)-3-[(1R,3R)-1-[6-chloro-2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
(2S)-3-[(1R,3R)-1-[6-chloro-2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid has a molecular weight of 520.02 g/mol, XLogP of 5.35, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1R,3R)-1-[6-chloro-2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 135277063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).