5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid

C25H23FN2O4 — CID 58900233

IUPAC5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid
SMILESCC(C)OC(=O)NCc1c(C(=O)O)n(Cc2cccc3ccccc23)c2ccc(F)cc12
InChIInChI=1S/C25H23FN2O4/c1-15(2)32-25(31)27-13-21-20-12-18(26)10-11-22(20)28(23(21)24(29)30)14-17-8-5-7-16-6-3-4-9-19(16)17/h3-12,15H,13-14H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyOCGLAYLFPAFWAW-UHFFFAOYSA-N
MW434.47 g/mol
LogP5.31
Rot. Bonds6

About 5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid

5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid (PubChem CID 58900233) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid
PubChem CID58900233
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid
SMILESCC(C)OC(=O)NCc1c(C(=O)O)n(Cc2cccc3ccccc23)c2ccc(F)cc12
InChIInChI=1S/C25H23FN2O4/c1-15(2)32-25(31)27-13-21-20-12-18(26)10-11-22(20)28(23(21)24(29)30)14-17-8-5-7-16-6-3-4-9-19(16)17/h3-12,15H,13-14H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyOCGLAYLFPAFWAW-UHFFFAOYSA-N
XLogP5.31
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid (CID 58900233) is 5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid is CC(C)OC(=O)NCc1c(C(=O)O)n(Cc2cccc3ccccc23)c2ccc(F)cc12.
What is the InChIKey of 5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid?
The InChIKey is OCGLAYLFPAFWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4/c1-15(2)32-25(31)27-13-21-20-12-18(26)10-11-22(20)28(23(21)24(29)30)14-17-8-5-7-16-6-3-4-9-19(16)17/h3-12,15H,13-14H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid?
5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid has a molecular weight of 434.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 58900233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).