3-[(1S,3S,3aS,6aS)-2',4,6-trioxo-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

C19H20N4O4 — CID 100888234

IUPAC3-[(1S,3S,3aS,6aS)-2',4,6-trioxo-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESC=CCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O
InChIInChI=1S/C19H20N4O4/c1-2-9-23-16(25)14-12(7-8-13(20)24)22-19(15(14)17(23)26)10-5-3-4-6-11(10)21-18(19)27/h2-6,12,14-15,22H,1,7-9H2,(H2,20,24)(H,21,27)/t12-,14+,15+,19+/m0/s1
InChIKeyJGTYMOHQNZJJJV-DKEWWPDHSA-N
MW368.39 g/mol
LogP-0.14
Rot. Bonds5

About 3-[(1S,3S,3aS,6aS)-2',4,6-trioxo-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

3-[(1S,3S,3aS,6aS)-2',4,6-trioxo-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 100888234) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[(1S,3S,3aS,6aS)-2',4,6-trioxo-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.

Molecular Properties

Compound Name3-[(1S,3S,3aS,6aS)-2',4,6-trioxo-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
PubChem CID100888234
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name3-[(1S,3S,3aS,6aS)-2',4,6-trioxo-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESC=CCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O
InChIInChI=1S/C19H20N4O4/c1-2-9-23-16(25)14-12(7-8-13(20)24)22-19(15(14)17(23)26)10-5-3-4-6-11(10)21-18(19)27/h2-6,12,14-15,22H,1,7-9H2,(H2,20,24)(H,21,27)/t12-,14+,15+,19+/m0/s1
InChIKeyJGTYMOHQNZJJJV-DKEWWPDHSA-N
XLogP-0.14
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S,3aS,6aS)-2',4,6-trioxo-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
The IUPAC name of 3-[(1S,3S,3aS,6aS)-2',4,6-trioxo-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (CID 100888234) is 3-[(1S,3S,3aS,6aS)-2',4,6-trioxo-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.
What is the SMILES notation for 3-[(1S,3S,3aS,6aS)-2',4,6-trioxo-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
The canonical SMILES for 3-[(1S,3S,3aS,6aS)-2',4,6-trioxo-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is C=CCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O.
What is the InChIKey of 3-[(1S,3S,3aS,6aS)-2',4,6-trioxo-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
The InChIKey is JGTYMOHQNZJJJV-DKEWWPDHSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-2-9-23-16(25)14-12(7-8-13(20)24)22-19(15(14)17(23)26)10-5-3-4-6-11(10)21-18(19)27/h2-6,12,14-15,22H,1,7-9H2,(H2,20,24)(H,21,27)/t12-,14+,15+,19+/m0/s1.
What are the key properties of 3-[(1S,3S,3aS,6aS)-2',4,6-trioxo-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
3-[(1S,3S,3aS,6aS)-2',4,6-trioxo-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide has a molecular weight of 368.39 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S,3aS,6aS)-2',4,6-trioxo-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is sourced from PubChem (CID 100888234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).