methyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate

C25H20N2O7 — CID 23475751

IUPACmethyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate
SMILESCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C25H20N2O7/c1-32-23(30)19-22(26)34-20-18(29)11-15(13-28)33-21(20)25(19)16-9-5-6-10-17(16)27(24(25)31)12-14-7-3-2-4-8-14/h2-11,28H,12-13,26H2,1H3
InChIKeyRXFIWWQCTKBFEZ-UHFFFAOYSA-N
MW460.44 g/mol
LogP1.70
Rot. Bonds4

About methyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate

methyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate (PubChem CID 23475751) has the molecular formula C25H20N2O7 and a molecular weight of 460.44 g/mol. Its IUPAC name is methyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate
PubChem CID23475751
Molecular FormulaC25H20N2O7
Molecular Weight460.44 g/mol
Exact Mass460.13
IUPAC Namemethyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate
SMILESCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C25H20N2O7/c1-32-23(30)19-22(26)34-20-18(29)11-15(13-28)33-21(20)25(19)16-9-5-6-10-17(16)27(24(25)31)12-14-7-3-2-4-8-14/h2-11,28H,12-13,26H2,1H3
InChIKeyRXFIWWQCTKBFEZ-UHFFFAOYSA-N
XLogP1.70
TPSA132.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate?
The IUPAC name of methyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate (CID 23475751) is methyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate.
What is the SMILES notation for methyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate?
The canonical SMILES for methyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate is COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of methyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate?
The InChIKey is RXFIWWQCTKBFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7/c1-32-23(30)19-22(26)34-20-18(29)11-15(13-28)33-21(20)25(19)16-9-5-6-10-17(16)27(24(25)31)12-14-7-3-2-4-8-14/h2-11,28H,12-13,26H2,1H3.
What are the key properties of methyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate?
methyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate has a molecular weight of 460.44 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate is sourced from PubChem (CID 23475751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).