2-[3-chloro-7-[ethyl-(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C23H21ClFN3O3 — CID 66570957

IUPAC2-[3-chloro-7-[ethyl-(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCCN(c1nc2cc(F)ccc2o1)C1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1
InChIInChI=1S/C23H21ClFN3O3/c1-2-27(23-26-18-10-14(25)4-8-21(18)31-23)15-5-7-19-17(11-22(29)30)16-6-3-13(24)9-20(16)28(19)12-15/h3-4,6,8-10,15H,2,5,7,11-12H2,1H3,(H,29,30)
InChIKeyMIPLOWAYCVYADV-UHFFFAOYSA-N
MW441.89 g/mol
LogP5.04
Rot. Bonds5

About 2-[3-chloro-7-[ethyl-(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[3-chloro-7-[ethyl-(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 66570957) has the molecular formula C23H21ClFN3O3 and a molecular weight of 441.89 g/mol. Its IUPAC name is 2-[3-chloro-7-[ethyl-(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-7-[ethyl-(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID66570957
Molecular FormulaC23H21ClFN3O3
Molecular Weight441.89 g/mol
Exact Mass441.13
IUPAC Name2-[3-chloro-7-[ethyl-(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCCN(c1nc2cc(F)ccc2o1)C1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1
InChIInChI=1S/C23H21ClFN3O3/c1-2-27(23-26-18-10-14(25)4-8-21(18)31-23)15-5-7-19-17(11-22(29)30)16-6-3-13(24)9-20(16)28(19)12-15/h3-4,6,8-10,15H,2,5,7,11-12H2,1H3,(H,29,30)
InChIKeyMIPLOWAYCVYADV-UHFFFAOYSA-N
XLogP5.04
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.89
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-7-[ethyl-(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[3-chloro-7-[ethyl-(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 66570957) is 2-[3-chloro-7-[ethyl-(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[3-chloro-7-[ethyl-(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[3-chloro-7-[ethyl-(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CCN(c1nc2cc(F)ccc2o1)C1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1.
What is the InChIKey of 2-[3-chloro-7-[ethyl-(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is MIPLOWAYCVYADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3/c1-2-27(23-26-18-10-14(25)4-8-21(18)31-23)15-5-7-19-17(11-22(29)30)16-6-3-13(24)9-20(16)28(19)12-15/h3-4,6,8-10,15H,2,5,7,11-12H2,1H3,(H,29,30).
What are the key properties of 2-[3-chloro-7-[ethyl-(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[3-chloro-7-[ethyl-(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 441.89 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-7-[ethyl-(5-fluoro-1,3-benzoxazol-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 66570957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).