2-[(7R)-7-[[2-(2-bromo-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C23H22BrFN2O3 — CID 58349711

IUPAC2-[(7R)-7-[[2-(2-bromo-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)Cc1ccc(F)cc1Br)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C23H22BrFN2O3/c1-26(22(28)10-14-6-7-15(25)11-19(14)24)16-8-9-21-18(12-23(29)30)17-4-2-3-5-20(17)27(21)13-16/h2-7,11,16H,8-10,12-13H2,1H3,(H,29,30)/t16-/m1/s1
InChIKeyZRDOYGHBSOWFSY-MRXNPFEDSA-N
MW473.34 g/mol
LogP4.19
Rot. Bonds5

About 2-[(7R)-7-[[2-(2-bromo-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(7R)-7-[[2-(2-bromo-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 58349711) has the molecular formula C23H22BrFN2O3 and a molecular weight of 473.34 g/mol. Its IUPAC name is 2-[(7R)-7-[[2-(2-bromo-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[[2-(2-bromo-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID58349711
Molecular FormulaC23H22BrFN2O3
Molecular Weight473.34 g/mol
Exact Mass472.08
IUPAC Name2-[(7R)-7-[[2-(2-bromo-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)Cc1ccc(F)cc1Br)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C23H22BrFN2O3/c1-26(22(28)10-14-6-7-15(25)11-19(14)24)16-8-9-21-18(12-23(29)30)17-4-2-3-5-20(17)27(21)13-16/h2-7,11,16H,8-10,12-13H2,1H3,(H,29,30)/t16-/m1/s1
InChIKeyZRDOYGHBSOWFSY-MRXNPFEDSA-N
XLogP4.19
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-7-[[2-(2-bromo-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[[2-(2-bromo-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 58349711) is 2-[(7R)-7-[[2-(2-bromo-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-7-[[2-(2-bromo-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[[2-(2-bromo-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C(=O)Cc1ccc(F)cc1Br)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[(7R)-7-[[2-(2-bromo-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is ZRDOYGHBSOWFSY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22BrFN2O3/c1-26(22(28)10-14-6-7-15(25)11-19(14)24)16-8-9-21-18(12-23(29)30)17-4-2-3-5-20(17)27(21)13-16/h2-7,11,16H,8-10,12-13H2,1H3,(H,29,30)/t16-/m1/s1.
What are the key properties of 2-[(7R)-7-[[2-(2-bromo-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[[2-(2-bromo-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 473.34 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-[[2-(2-bromo-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 58349711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).