tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate

C28H28FN3O3 — CID 140505416

About tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate (PubChem CID 140505416) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate
• PubChem CID: 140505416
• Molecular Formula: C28H28FN3O3
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.21
• IUPAC Name: tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate
• SMILES: CN(Cc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(F)ccc23)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H28FN3O3/c1-28(2,3)35-27(34)32(4)17-18-10-13-21(14-11-18)30-25(19-8-6-5-7-9-19)24-22-15-12-20(29)16-23(22)31-26(24)33/h5-16,31,33H,17H2,1-4H3/b30-25+
• InChIKey: GXXKQHZSPDPGQB-QCWLDUFUSA-N
• XLogP: 6.55
• TPSA: 77.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate (CID 140505416) is tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate is CN(Cc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(F)ccc23)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate?

The InChIKey is GXXKQHZSPDPGQB-QCWLDUFUSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-28(2,3)35-27(34)32(4)17-18-10-13-21(14-11-18)30-25(19-8-6-5-7-9-19)24-22-15-12-20(29)16-23(22)31-26(24)33/h5-16,31,33H,17H2,1-4H3/b30-25+.

What are the key properties of tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate?

tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate has a molecular weight of 473.55 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 140505416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).