2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[3a,7a-dihydro-1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile

C17H13N3O5 — CID 18580956

IUPAC2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[3a,7a-dihydro-1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile
SMILESN#CC1=C(N)Oc2c(oc(CO)cc2=O)C12C(=O)NC1C=CC=CC12
InChIInChI=1S/C17H13N3O5/c18-6-10-15(19)25-13-12(22)5-8(7-21)24-14(13)17(10)9-3-1-2-4-11(9)20-16(17)23/h1-5,9,11,21H,7,19H2,(H,20,23)
InChIKeyVCPYCCLJAZAXQC-UHFFFAOYSA-N
MW339.31 g/mol
LogP-0.30
Rot. Bonds1

About 2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[3a,7a-dihydro-1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile

2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[3a,7a-dihydro-1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile (PubChem CID 18580956) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[3a,7a-dihydro-1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile.

Molecular Properties

Compound Name2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[3a,7a-dihydro-1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile
PubChem CID18580956
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[3a,7a-dihydro-1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile
SMILESN#CC1=C(N)Oc2c(oc(CO)cc2=O)C12C(=O)NC1C=CC=CC12
InChIInChI=1S/C17H13N3O5/c18-6-10-15(19)25-13-12(22)5-8(7-21)24-14(13)17(10)9-3-1-2-4-11(9)20-16(17)23/h1-5,9,11,21H,7,19H2,(H,20,23)
InChIKeyVCPYCCLJAZAXQC-UHFFFAOYSA-N
XLogP-0.30
TPSA138.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[3a,7a-dihydro-1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile?
The IUPAC name of 2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[3a,7a-dihydro-1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile (CID 18580956) is 2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[3a,7a-dihydro-1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile.
What is the SMILES notation for 2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[3a,7a-dihydro-1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile?
The canonical SMILES for 2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[3a,7a-dihydro-1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile is N#CC1=C(N)Oc2c(oc(CO)cc2=O)C12C(=O)NC1C=CC=CC12.
What is the InChIKey of 2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[3a,7a-dihydro-1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile?
The InChIKey is VCPYCCLJAZAXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c18-6-10-15(19)25-13-12(22)5-8(7-21)24-14(13)17(10)9-3-1-2-4-11(9)20-16(17)23/h1-5,9,11,21H,7,19H2,(H,20,23).
What are the key properties of 2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[3a,7a-dihydro-1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile?
2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[3a,7a-dihydro-1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile has a molecular weight of 339.31 g/mol, XLogP of -0.30, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6'-(hydroxymethyl)-2,8'-dioxospiro[3a,7a-dihydro-1H-indole-3,4'-pyrano[3,2-b]pyran]-3'-carbonitrile is sourced from PubChem (CID 18580956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).