(4S)-4'-acetyl-2-amino-5'-methyl-2'-oxo-1'-prop-2-enylspiro[chromene-4,3'-pyrrole]-3-carbonitrile

C19H17N3O3 — CID 934922

IUPAC(4S)-4'-acetyl-2-amino-5'-methyl-2'-oxo-1'-prop-2-enylspiro[chromene-4,3'-pyrrole]-3-carbonitrile
SMILESC=CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3ccccc32)C(C(C)=O)=C1C
InChIInChI=1S/C19H17N3O3/c1-4-9-22-11(2)16(12(3)23)19(18(22)24)13-7-5-6-8-15(13)25-17(21)14(19)10-20/h4-8H,1,9,21H2,2-3H3/t19-/m0/s1
InChIKeyDLWOPOLKVGBRDG-IBGZPJMESA-N
MW335.36 g/mol
LogP1.90
Rot. Bonds3

About (4S)-4'-acetyl-2-amino-5'-methyl-2'-oxo-1'-prop-2-enylspiro[chromene-4,3'-pyrrole]-3-carbonitrile

(4S)-4'-acetyl-2-amino-5'-methyl-2'-oxo-1'-prop-2-enylspiro[chromene-4,3'-pyrrole]-3-carbonitrile (PubChem CID 934922) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is (4S)-4'-acetyl-2-amino-5'-methyl-2'-oxo-1'-prop-2-enylspiro[chromene-4,3'-pyrrole]-3-carbonitrile.

Molecular Properties

Compound Name(4S)-4'-acetyl-2-amino-5'-methyl-2'-oxo-1'-prop-2-enylspiro[chromene-4,3'-pyrrole]-3-carbonitrile
PubChem CID934922
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name(4S)-4'-acetyl-2-amino-5'-methyl-2'-oxo-1'-prop-2-enylspiro[chromene-4,3'-pyrrole]-3-carbonitrile
SMILESC=CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3ccccc32)C(C(C)=O)=C1C
InChIInChI=1S/C19H17N3O3/c1-4-9-22-11(2)16(12(3)23)19(18(22)24)13-7-5-6-8-15(13)25-17(21)14(19)10-20/h4-8H,1,9,21H2,2-3H3/t19-/m0/s1
InChIKeyDLWOPOLKVGBRDG-IBGZPJMESA-N
XLogP1.90
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 7266515
tert-butyl (4R)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-enylspiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 7266516
(3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile
CID 2223994
methyl (4R)-2-amino-3-cyano-1'-(2-methoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 7266564
(3R)-2'-amino-2,4-dioxo-1-prop-2-enylspiro[6,7-dihydro-5H-indole-3,4'-chromene]-3'-carbonitrile
CID 7266507
tert-butyl (4S)-2-amino-3-cyano-2'-methyl-5'-oxo-1'-prop-2-ynylspiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 7266613
2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 3711505
propan-2-yl 2-amino-3-cyano-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 3159133
ethyl (4R)-2-amino-3-cyano-2'-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 2301860
2-[(3S)-2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl]acetamide
CID 7266599
ethyl 2'-amino-2,4-dioxo-1-prop-2-enylspiro[6,7-dihydro-5H-indole-3,4'-chromene]-3'-carboxylate
CID 2969544
(4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 845682

Frequently Asked Questions

What is the IUPAC name of (4S)-4'-acetyl-2-amino-5'-methyl-2'-oxo-1'-prop-2-enylspiro[chromene-4,3'-pyrrole]-3-carbonitrile?
The IUPAC name of (4S)-4'-acetyl-2-amino-5'-methyl-2'-oxo-1'-prop-2-enylspiro[chromene-4,3'-pyrrole]-3-carbonitrile (CID 934922) is (4S)-4'-acetyl-2-amino-5'-methyl-2'-oxo-1'-prop-2-enylspiro[chromene-4,3'-pyrrole]-3-carbonitrile.
What is the SMILES notation for (4S)-4'-acetyl-2-amino-5'-methyl-2'-oxo-1'-prop-2-enylspiro[chromene-4,3'-pyrrole]-3-carbonitrile?
The canonical SMILES for (4S)-4'-acetyl-2-amino-5'-methyl-2'-oxo-1'-prop-2-enylspiro[chromene-4,3'-pyrrole]-3-carbonitrile is C=CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3ccccc32)C(C(C)=O)=C1C.
What is the InChIKey of (4S)-4'-acetyl-2-amino-5'-methyl-2'-oxo-1'-prop-2-enylspiro[chromene-4,3'-pyrrole]-3-carbonitrile?
The InChIKey is DLWOPOLKVGBRDG-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17N3O3/c1-4-9-22-11(2)16(12(3)23)19(18(22)24)13-7-5-6-8-15(13)25-17(21)14(19)10-20/h4-8H,1,9,21H2,2-3H3/t19-/m0/s1.
What are the key properties of (4S)-4'-acetyl-2-amino-5'-methyl-2'-oxo-1'-prop-2-enylspiro[chromene-4,3'-pyrrole]-3-carbonitrile?
(4S)-4'-acetyl-2-amino-5'-methyl-2'-oxo-1'-prop-2-enylspiro[chromene-4,3'-pyrrole]-3-carbonitrile has a molecular weight of 335.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4'-acetyl-2-amino-5'-methyl-2'-oxo-1'-prop-2-enylspiro[chromene-4,3'-pyrrole]-3-carbonitrile is sourced from PubChem (CID 934922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).