(3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile

C22H21N3O3 — CID 2223994

IUPAC(3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile
SMILESC=CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3ccccc32)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C22H21N3O3/c1-4-9-25-15-10-21(2,3)11-16(26)18(15)22(20(25)27)13-7-5-6-8-17(13)28-19(24)14(22)12-23/h4-8H,1,9-11,24H2,2-3H3/t22-/m0/s1
InChIKeyYFTXDLSSAGWOJZ-QFIPXVFZSA-N
MW375.43 g/mol
LogP2.68
Rot. Bonds2

About (3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile

(3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile (PubChem CID 2223994) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile.

Molecular Properties

Compound Name(3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile
PubChem CID2223994
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile
SMILESC=CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3ccccc32)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C22H21N3O3/c1-4-9-25-15-10-21(2,3)11-16(26)18(15)22(20(25)27)13-7-5-6-8-17(13)28-19(24)14(22)12-23/h4-8H,1,9-11,24H2,2-3H3/t22-/m0/s1
InChIKeyYFTXDLSSAGWOJZ-QFIPXVFZSA-N
XLogP2.68
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile?
The IUPAC name of (3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile (CID 2223994) is (3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile.
What is the SMILES notation for (3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile?
The canonical SMILES for (3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile is C=CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3ccccc32)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of (3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile?
The InChIKey is YFTXDLSSAGWOJZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-4-9-25-15-10-21(2,3)11-16(26)18(15)22(20(25)27)13-7-5-6-8-17(13)28-19(24)14(22)12-23/h4-8H,1,9-11,24H2,2-3H3/t22-/m0/s1.
What are the key properties of (3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile?
(3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile has a molecular weight of 375.43 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile is sourced from PubChem (CID 2223994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).