2-[3-chloro-7-[(6-fluoroquinoxalin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C23H20ClFN4O2 — CID 66570911

IUPAC2-[3-chloro-7-[(6-fluoroquinoxalin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1cnc2cc(F)ccc2n1)C1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1
InChIInChI=1S/C23H20ClFN4O2/c1-28(22-11-26-19-9-14(25)3-6-18(19)27-22)15-4-7-20-17(10-23(30)31)16-5-2-13(24)8-21(16)29(20)12-15/h2-3,5-6,8-9,11,15H,4,7,10,12H2,1H3,(H,30,31)
InChIKeyYDDOYBKUNHZOGI-UHFFFAOYSA-N
MW438.89 g/mol
LogP4.46
Rot. Bonds4

About 2-[3-chloro-7-[(6-fluoroquinoxalin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[3-chloro-7-[(6-fluoroquinoxalin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 66570911) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is 2-[3-chloro-7-[(6-fluoroquinoxalin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-7-[(6-fluoroquinoxalin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID66570911
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC Name2-[3-chloro-7-[(6-fluoroquinoxalin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1cnc2cc(F)ccc2n1)C1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1
InChIInChI=1S/C23H20ClFN4O2/c1-28(22-11-26-19-9-14(25)3-6-18(19)27-22)15-4-7-20-17(10-23(30)31)16-5-2-13(24)8-21(16)29(20)12-15/h2-3,5-6,8-9,11,15H,4,7,10,12H2,1H3,(H,30,31)
InChIKeyYDDOYBKUNHZOGI-UHFFFAOYSA-N
XLogP4.46
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-chloro-3-[(6-fluoroquinoxalin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 70873248
2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66571543
2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-(2-methoxyethyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66570955
2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66571545
2-[(7S)-7-[[2-(4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 58349690
2-[(7R)-7-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 54586607
methyl 2-[7-[benzyl(methyl)amino]-3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
CID 70873628
2-[7-chloro-3-[(6-fluoroquinazolin-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 70873460
2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid
CID 53316532
2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 70873501
2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67404797
2-[(8R)-8-[[1-(4-fluorophenyl)cyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
CID 53317854

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-7-[(6-fluoroquinoxalin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[3-chloro-7-[(6-fluoroquinoxalin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 66570911) is 2-[3-chloro-7-[(6-fluoroquinoxalin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[3-chloro-7-[(6-fluoroquinoxalin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[3-chloro-7-[(6-fluoroquinoxalin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(c1cnc2cc(F)ccc2n1)C1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1.
What is the InChIKey of 2-[3-chloro-7-[(6-fluoroquinoxalin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is YDDOYBKUNHZOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c1-28(22-11-26-19-9-14(25)3-6-18(19)27-22)15-4-7-20-17(10-23(30)31)16-5-2-13(24)8-21(16)29(20)12-15/h2-3,5-6,8-9,11,15H,4,7,10,12H2,1H3,(H,30,31).
What are the key properties of 2-[3-chloro-7-[(6-fluoroquinoxalin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[3-chloro-7-[(6-fluoroquinoxalin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 438.89 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-7-[(6-fluoroquinoxalin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 66570911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).