benzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate

C27H17BrN2O6 — CID 94855555

IUPACbenzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate
SMILESNC1=C(C(=O)OCc2ccccc2)[C@@]2(C(=O)Nc3ccc(Br)cc32)c2c(c(=O)oc3ccccc23)O1
InChIInChI=1S/C27H17BrN2O6/c28-15-10-11-18-17(12-15)27(26(33)30-18)20-16-8-4-5-9-19(16)35-25(32)22(20)36-23(29)21(27)24(31)34-13-14-6-2-1-3-7-14/h1-12H,13,29H2,(H,30,33)/t27-/m0/s1
InChIKeyHIDBDRXCIFBDHP-MHZLTWQESA-N
MW545.35 g/mol
LogP4.10
Rot. Bonds3

About benzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate

benzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate (PubChem CID 94855555) has the molecular formula C27H17BrN2O6 and a molecular weight of 545.35 g/mol. Its IUPAC name is benzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate
PubChem CID94855555
Molecular FormulaC27H17BrN2O6
Molecular Weight545.35 g/mol
Exact Mass544.03
IUPAC Namebenzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate
SMILESNC1=C(C(=O)OCc2ccccc2)[C@@]2(C(=O)Nc3ccc(Br)cc32)c2c(c(=O)oc3ccccc23)O1
InChIInChI=1S/C27H17BrN2O6/c28-15-10-11-18-17(12-15)27(26(33)30-18)20-16-8-4-5-9-19(16)35-25(32)22(20)36-23(29)21(27)24(31)34-13-14-6-2-1-3-7-14/h1-12H,13,29H2,(H,30,33)/t27-/m0/s1
InChIKeyHIDBDRXCIFBDHP-MHZLTWQESA-N
XLogP4.10
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.35
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate?
The IUPAC name of benzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate (CID 94855555) is benzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate.
What is the SMILES notation for benzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate?
The canonical SMILES for benzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate is NC1=C(C(=O)OCc2ccccc2)[C@@]2(C(=O)Nc3ccc(Br)cc32)c2c(c(=O)oc3ccccc23)O1.
What is the InChIKey of benzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate?
The InChIKey is HIDBDRXCIFBDHP-MHZLTWQESA-N. The full InChI is InChI=1S/C27H17BrN2O6/c28-15-10-11-18-17(12-15)27(26(33)30-18)20-16-8-4-5-9-19(16)35-25(32)22(20)36-23(29)21(27)24(31)34-13-14-6-2-1-3-7-14/h1-12H,13,29H2,(H,30,33)/t27-/m0/s1.
What are the key properties of benzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate?
benzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate has a molecular weight of 545.35 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate is sourced from PubChem (CID 94855555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).