2-[(3R)-3-[[2,2-bis(4-fluorophenyl)acetyl]-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C29H26F2N2O3 — CID 67310347

IUPAC2-[(3R)-3-[[2,2-bis(4-fluorophenyl)acetyl]-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccn3c2C1
InChIInChI=1S/C29H26F2N2O3/c1-32(29(36)28(18-5-9-20(30)10-6-18)19-7-11-21(31)12-8-19)22-13-14-23-24(17-27(34)35)25-4-2-3-15-33(25)26(23)16-22/h2-12,15,22,28H,13-14,16-17H2,1H3,(H,34,35)/t22-/m1/s1
InChIKeyPCFACTNCQJSXSD-JOCHJYFZSA-N
MW488.53 g/mol
LogP4.99
Rot. Bonds6

About 2-[(3R)-3-[[2,2-bis(4-fluorophenyl)acetyl]-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(3R)-3-[[2,2-bis(4-fluorophenyl)acetyl]-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 67310347) has the molecular formula C29H26F2N2O3 and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[(3R)-3-[[2,2-bis(4-fluorophenyl)acetyl]-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-[[2,2-bis(4-fluorophenyl)acetyl]-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID67310347
Molecular FormulaC29H26F2N2O3
Molecular Weight488.53 g/mol
Exact Mass488.19
IUPAC Name2-[(3R)-3-[[2,2-bis(4-fluorophenyl)acetyl]-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccn3c2C1
InChIInChI=1S/C29H26F2N2O3/c1-32(29(36)28(18-5-9-20(30)10-6-18)19-7-11-21(31)12-8-19)22-13-14-23-24(17-27(34)35)25-4-2-3-15-33(25)26(23)16-22/h2-12,15,22,28H,13-14,16-17H2,1H3,(H,34,35)/t22-/m1/s1
InChIKeyPCFACTNCQJSXSD-JOCHJYFZSA-N
XLogP4.99
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[2,2-bis(4-fluorophenyl)acetyl]-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-[[2,2-bis(4-fluorophenyl)acetyl]-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 67310347) is 2-[(3R)-3-[[2,2-bis(4-fluorophenyl)acetyl]-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-[[2,2-bis(4-fluorophenyl)acetyl]-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-[[2,2-bis(4-fluorophenyl)acetyl]-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccn3c2C1.
What is the InChIKey of 2-[(3R)-3-[[2,2-bis(4-fluorophenyl)acetyl]-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is PCFACTNCQJSXSD-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H26F2N2O3/c1-32(29(36)28(18-5-9-20(30)10-6-18)19-7-11-21(31)12-8-19)22-13-14-23-24(17-27(34)35)25-4-2-3-15-33(25)26(23)16-22/h2-12,15,22,28H,13-14,16-17H2,1H3,(H,34,35)/t22-/m1/s1.
What are the key properties of 2-[(3R)-3-[[2,2-bis(4-fluorophenyl)acetyl]-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(3R)-3-[[2,2-bis(4-fluorophenyl)acetyl]-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 488.53 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[2,2-bis(4-fluorophenyl)acetyl]-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 67310347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).