(3R,3aS)-2'-amino-3a-methyl-2,5'-dioxospiro[1,4,5,6-tetrahydroindole-3,4'-1H-pyrrole]-3'-carbonitrile

C13H14N4O2 — CID 98085711

IUPAC(3R,3aS)-2'-amino-3a-methyl-2,5'-dioxospiro[1,4,5,6-tetrahydroindole-3,4'-1H-pyrrole]-3'-carbonitrile
SMILESC[C@@]12CCCC=C1NC(=O)[C@@]21C(=O)NC(N)=C1C#N
InChIInChI=1S/C13H14N4O2/c1-12-5-3-2-4-8(12)16-10(18)13(12)7(6-14)9(15)17-11(13)19/h4H,2-3,5,15H2,1H3,(H,16,18)(H,17,19)/t12-,13+/m1/s1
InChIKeyNJCVMGHUMAVNLC-OLZOCXBDSA-N
MW258.28 g/mol
LogP0.00
Rot. Bonds

About (3R,3aS)-2'-amino-3a-methyl-2,5'-dioxospiro[1,4,5,6-tetrahydroindole-3,4'-1H-pyrrole]-3'-carbonitrile

(3R,3aS)-2'-amino-3a-methyl-2,5'-dioxospiro[1,4,5,6-tetrahydroindole-3,4'-1H-pyrrole]-3'-carbonitrile (PubChem CID 98085711) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is (3R,3aS)-2'-amino-3a-methyl-2,5'-dioxospiro[1,4,5,6-tetrahydroindole-3,4'-1H-pyrrole]-3'-carbonitrile.

Molecular Properties

Compound Name(3R,3aS)-2'-amino-3a-methyl-2,5'-dioxospiro[1,4,5,6-tetrahydroindole-3,4'-1H-pyrrole]-3'-carbonitrile
PubChem CID98085711
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name(3R,3aS)-2'-amino-3a-methyl-2,5'-dioxospiro[1,4,5,6-tetrahydroindole-3,4'-1H-pyrrole]-3'-carbonitrile
SMILESC[C@@]12CCCC=C1NC(=O)[C@@]21C(=O)NC(N)=C1C#N
InChIInChI=1S/C13H14N4O2/c1-12-5-3-2-4-8(12)16-10(18)13(12)7(6-14)9(15)17-11(13)19/h4H,2-3,5,15H2,1H3,(H,16,18)(H,17,19)/t12-,13+/m1/s1
InChIKeyNJCVMGHUMAVNLC-OLZOCXBDSA-N
XLogP0.00
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-2'-amino-3a-methyl-2,5'-dioxospiro[1,4,5,6-tetrahydroindole-3,4'-1H-pyrrole]-3'-carbonitrile?
The IUPAC name of (3R,3aS)-2'-amino-3a-methyl-2,5'-dioxospiro[1,4,5,6-tetrahydroindole-3,4'-1H-pyrrole]-3'-carbonitrile (CID 98085711) is (3R,3aS)-2'-amino-3a-methyl-2,5'-dioxospiro[1,4,5,6-tetrahydroindole-3,4'-1H-pyrrole]-3'-carbonitrile.
What is the SMILES notation for (3R,3aS)-2'-amino-3a-methyl-2,5'-dioxospiro[1,4,5,6-tetrahydroindole-3,4'-1H-pyrrole]-3'-carbonitrile?
The canonical SMILES for (3R,3aS)-2'-amino-3a-methyl-2,5'-dioxospiro[1,4,5,6-tetrahydroindole-3,4'-1H-pyrrole]-3'-carbonitrile is C[C@@]12CCCC=C1NC(=O)[C@@]21C(=O)NC(N)=C1C#N.
What is the InChIKey of (3R,3aS)-2'-amino-3a-methyl-2,5'-dioxospiro[1,4,5,6-tetrahydroindole-3,4'-1H-pyrrole]-3'-carbonitrile?
The InChIKey is NJCVMGHUMAVNLC-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-12-5-3-2-4-8(12)16-10(18)13(12)7(6-14)9(15)17-11(13)19/h4H,2-3,5,15H2,1H3,(H,16,18)(H,17,19)/t12-,13+/m1/s1.
What are the key properties of (3R,3aS)-2'-amino-3a-methyl-2,5'-dioxospiro[1,4,5,6-tetrahydroindole-3,4'-1H-pyrrole]-3'-carbonitrile?
(3R,3aS)-2'-amino-3a-methyl-2,5'-dioxospiro[1,4,5,6-tetrahydroindole-3,4'-1H-pyrrole]-3'-carbonitrile has a molecular weight of 258.28 g/mol, XLogP of 0.00, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-2'-amino-3a-methyl-2,5'-dioxospiro[1,4,5,6-tetrahydroindole-3,4'-1H-pyrrole]-3'-carbonitrile is sourced from PubChem (CID 98085711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).