(3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile

C19H13N3O5 — CID 2034042

IUPAC(3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
SMILESCC(=O)N1C(=O)[C@@]2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21
InChIInChI=1S/C19H13N3O5/c1-9-7-14-15(17(24)26-9)19(12(8-20)16(21)27-14)11-5-3-4-6-13(11)22(10(2)23)18(19)25/h3-7H,21H2,1-2H3/t19-/m1/s1
InChIKeyAJQQANMDVBMWRE-LJQANCHMSA-N
MW363.33 g/mol
LogP1.21
Rot. Bonds

About (3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile

(3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile (PubChem CID 2034042) has the molecular formula C19H13N3O5 and a molecular weight of 363.33 g/mol. Its IUPAC name is (3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile.

Molecular Properties

Compound Name(3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
PubChem CID2034042
Molecular FormulaC19H13N3O5
Molecular Weight363.33 g/mol
Exact Mass363.09
IUPAC Name(3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
SMILESCC(=O)N1C(=O)[C@@]2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21
InChIInChI=1S/C19H13N3O5/c1-9-7-14-15(17(24)26-9)19(12(8-20)16(21)27-14)11-5-3-4-6-13(11)22(10(2)23)18(19)25/h3-7H,21H2,1-2H3/t19-/m1/s1
InChIKeyAJQQANMDVBMWRE-LJQANCHMSA-N
XLogP1.21
TPSA126.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The IUPAC name of (3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile (CID 2034042) is (3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile.
What is the SMILES notation for (3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The canonical SMILES for (3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile is CC(=O)N1C(=O)[C@@]2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21.
What is the InChIKey of (3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The InChIKey is AJQQANMDVBMWRE-LJQANCHMSA-N. The full InChI is InChI=1S/C19H13N3O5/c1-9-7-14-15(17(24)26-9)19(12(8-20)16(21)27-14)11-5-3-4-6-13(11)22(10(2)23)18(19)25/h3-7H,21H2,1-2H3/t19-/m1/s1.
What are the key properties of (3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
(3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile has a molecular weight of 363.33 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile is sourced from PubChem (CID 2034042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).