tert-butyl N-(1-fluoro-6-formyloctan-2-yl)carbamate;5-[[3-(4-fluorophenyl)-1-methylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid

About tert-butyl N-(1-fluoro-6-formyloctan-2-yl)carbamate;5-[[3-(4-fluorophenyl)-1-methylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid

tert-butyl N-(1-fluoro-6-formyloctan-2-yl)carbamate;5-[[3-(4-fluorophenyl)-1-methylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 144887733) has the molecular formula C35H46F2N4O6 and a molecular weight of 656.77 g/mol. Its IUPAC name is tert-butyl N-(1-fluoro-6-formyloctan-2-yl)carbamate;5-[[3-(4-fluorophenyl)-1-methylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name	tert-butyl N-(1-fluoro-6-formyloctan-2-yl)carbamate;5-[[3-(4-fluorophenyl)-1-methylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
PubChem CID	144887733
Molecular Formula	C35H46F2N4O6
Molecular Weight	656.77 g/mol
Exact Mass	656.34
IUPAC Name	tert-butyl N-(1-fluoro-6-formyloctan-2-yl)carbamate;5-[[3-(4-fluorophenyl)-1-methylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILES	CCC(C=O)CCCC(CF)NC(=O)OC(C)(C)C.CN1CCC(c2ccc(F)cc2)C1C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChI	InChI=1S/C21H20FN3O3.C14H26FNO3/c1-25-9-8-16(12-2-4-14(22)5-3-12)19(25)20(26)23-15-6-7-17-13(10-15)11-18(24-17)21(27)28;1-5-11(10-17)7-6-8-12(9-15)16-13(18)19-14(2,3)4/h2-7,10-11,16,19,24H,8-9H2,1H3,(H,23,26)(H,27,28);10-12H,5-9H2,1-4H3,(H,16,18)
InChIKey	NMMXFVVSTXXGIG-UHFFFAOYSA-N
XLogP	6.68
TPSA	140.83 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.77
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-fluoro-6-formyloctan-2-yl)carbamate;5-[[3-(4-fluorophenyl)-1-methylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?

The IUPAC name of tert-butyl N-(1-fluoro-6-formyloctan-2-yl)carbamate;5-[[3-(4-fluorophenyl)-1-methylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (CID 144887733) is tert-butyl N-(1-fluoro-6-formyloctan-2-yl)carbamate;5-[[3-(4-fluorophenyl)-1-methylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.

What is the SMILES notation for tert-butyl N-(1-fluoro-6-formyloctan-2-yl)carbamate;5-[[3-(4-fluorophenyl)-1-methylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?

The canonical SMILES for tert-butyl N-(1-fluoro-6-formyloctan-2-yl)carbamate;5-[[3-(4-fluorophenyl)-1-methylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is CCC(C=O)CCCC(CF)NC(=O)OC(C)(C)C.CN1CCC(c2ccc(F)cc2)C1C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1.

What is the InChIKey of tert-butyl N-(1-fluoro-6-formyloctan-2-yl)carbamate;5-[[3-(4-fluorophenyl)-1-methylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?

The InChIKey is NMMXFVVSTXXGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3.C14H26FNO3/c1-25-9-8-16(12-2-4-14(22)5-3-12)19(25)20(26)23-15-6-7-17-13(10-15)11-18(24-17)21(27)28;1-5-11(10-17)7-6-8-12(9-15)16-13(18)19-14(2,3)4/h2-7,10-11,16,19,24H,8-9H2,1H3,(H,23,26)(H,27,28);10-12H,5-9H2,1-4H3,(H,16,18).

What are the key properties of tert-butyl N-(1-fluoro-6-formyloctan-2-yl)carbamate;5-[[3-(4-fluorophenyl)-1-methylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?

tert-butyl N-(1-fluoro-6-formyloctan-2-yl)carbamate;5-[[3-(4-fluorophenyl)-1-methylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 656.77 g/mol, XLogP of 6.68, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(1-fluoro-6-formyloctan-2-yl)carbamate;5-[[3-(4-fluorophenyl)-1-methylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 144887733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).