3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid

C23H18F2N2O4 — CID 68578070

IUPAC3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid
SMILESCOC(=O)C(N)c1c(C(=O)O)n(Cc2cccc3ccc(F)cc23)c2ccc(F)cc12
InChIInChI=1S/C23H18F2N2O4/c1-31-23(30)20(26)19-17-10-15(25)7-8-18(17)27(21(19)22(28)29)11-13-4-2-3-12-5-6-14(24)9-16(12)13/h2-10,20H,11,26H2,1H3,(H,28,29)
InChIKeyDLEPSOVYUQHZAW-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.99
Rot. Bonds5

About 3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid

3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid (PubChem CID 68578070) has the molecular formula C23H18F2N2O4 and a molecular weight of 424.40 g/mol. Its IUPAC name is 3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid
PubChem CID68578070
Molecular FormulaC23H18F2N2O4
Molecular Weight424.40 g/mol
Exact Mass424.12
IUPAC Name3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid
SMILESCOC(=O)C(N)c1c(C(=O)O)n(Cc2cccc3ccc(F)cc23)c2ccc(F)cc12
InChIInChI=1S/C23H18F2N2O4/c1-31-23(30)20(26)19-17-10-15(25)7-8-18(17)27(21(19)22(28)29)11-13-4-2-3-12-5-6-14(24)9-16(12)13/h2-10,20H,11,26H2,1H3,(H,28,29)
InChIKeyDLEPSOVYUQHZAW-UHFFFAOYSA-N
XLogP3.99
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.99
H-Bond Donors ≤ 52
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 3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid (CID 68578070) is 3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid is COC(=O)C(N)c1c(C(=O)O)n(Cc2cccc3ccc(F)cc23)c2ccc(F)cc12.
What is the InChIKey of 3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid?
The InChIKey is DLEPSOVYUQHZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O4/c1-31-23(30)20(26)19-17-10-15(25)7-8-18(17)27(21(19)22(28)29)11-13-4-2-3-12-5-6-14(24)9-16(12)13/h2-10,20H,11,26H2,1H3,(H,28,29).
What are the key properties of 3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid?
3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid has a molecular weight of 424.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 68578070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).