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

C23H22FN3O4 — CID 66571545

IUPAC2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c1n2CC(N(C)c2nc3cc(F)ccc3o2)CC1
InChIInChI=1S/C23H22FN3O4/c1-26(23-25-18-9-13(24)3-8-21(18)31-23)14-4-6-19-17(11-22(28)29)16-10-15(30-2)5-7-20(16)27(19)12-14/h3,5,7-10,14H,4,6,11-12H2,1-2H3,(H,28,29)
InChIKeyFNLWHUAEBUDTJM-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.01
Rot. Bonds5

About 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

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 (PubChem CID 66571545) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID66571545
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name2-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c1n2CC(N(C)c2nc3cc(F)ccc3o2)CC1
InChIInChI=1S/C23H22FN3O4/c1-26(23-25-18-9-13(24)3-8-21(18)31-23)14-4-6-19-17(11-22(28)29)16-10-15(30-2)5-7-20(16)27(19)12-14/h3,5,7-10,14H,4,6,11-12H2,1-2H3,(H,28,29)
InChIKeyFNLWHUAEBUDTJM-UHFFFAOYSA-N
XLogP4.01
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)c(CC(=O)O)c1n2CC(N(C)c2nc3cc(F)ccc3o2)CC1.
What is the InChIKey of 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?
The InChIKey is FNLWHUAEBUDTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-26(23-25-18-9-13(24)3-8-21(18)31-23)14-4-6-19-17(11-22(28)29)16-10-15(30-2)5-7-20(16)27(19)12-14/h3,5,7-10,14H,4,6,11-12H2,1-2H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 423.44 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66571545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).