2-[(4S)-3-cyano-2-imino-7,7-dimethyl-2',5-dioxospiro[6,8-dihydro-3H-chromene-4,3'-indole]-1'-yl]acetamide

C21H20N4O4 — CID 91897019

IUPAC2-[(4S)-3-cyano-2-imino-7,7-dimethyl-2',5-dioxospiro[6,8-dihydro-3H-chromene-4,3'-indole]-1'-yl]acetamide
SMILES[H]/N=C1\OC2=C(C(=O)CC(C)(C)C2)[C@]2(C(=O)N(CC(N)=O)c3ccccc32)C1C#N
InChIInChI=1S/C21H20N4O4/c1-20(2)7-14(26)17-15(8-20)29-18(24)12(9-22)21(17)11-5-3-4-6-13(11)25(19(21)28)10-16(23)27/h3-6,12,24H,7-8,10H2,1-2H3,(H2,23,27)/b24-18-/t12?,21-/m1/s1
InChIKeyMSKWAOGPZAFTBW-UKXLLBQASA-N
MW392.42 g/mol
LogP1.55
Rot. Bonds2

About 2-[(4S)-3-cyano-2-imino-7,7-dimethyl-2',5-dioxospiro[6,8-dihydro-3H-chromene-4,3'-indole]-1'-yl]acetamide

2-[(4S)-3-cyano-2-imino-7,7-dimethyl-2',5-dioxospiro[6,8-dihydro-3H-chromene-4,3'-indole]-1'-yl]acetamide (PubChem CID 91897019) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-[(4S)-3-cyano-2-imino-7,7-dimethyl-2',5-dioxospiro[6,8-dihydro-3H-chromene-4,3'-indole]-1'-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-3-cyano-2-imino-7,7-dimethyl-2',5-dioxospiro[6,8-dihydro-3H-chromene-4,3'-indole]-1'-yl]acetamide
PubChem CID91897019
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name2-[(4S)-3-cyano-2-imino-7,7-dimethyl-2',5-dioxospiro[6,8-dihydro-3H-chromene-4,3'-indole]-1'-yl]acetamide
SMILES[H]/N=C1\OC2=C(C(=O)CC(C)(C)C2)[C@]2(C(=O)N(CC(N)=O)c3ccccc32)C1C#N
InChIInChI=1S/C21H20N4O4/c1-20(2)7-14(26)17-15(8-20)29-18(24)12(9-22)21(17)11-5-3-4-6-13(11)25(19(21)28)10-16(23)27/h3-6,12,24H,7-8,10H2,1-2H3,(H2,23,27)/b24-18-/t12?,21-/m1/s1
InChIKeyMSKWAOGPZAFTBW-UKXLLBQASA-N
XLogP1.55
TPSA137.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid
CID 27308423
2-[(3S)-2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl]acetamide
CID 7266599
2-amino-7,7-dimethyl-1'-(morpholin-4-ylmethyl)-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 660924
(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 27308428
2'-imino-2,5'-dioxospiro[1H-indole-3,4'-3,7-dihydrofuro[3,4-b]pyran]-3'-carbonitrile
CID 139214645
ethane;2-(2'-oxospiro[2H-1-benzofuran-3,3'-indole]-1'-yl)acetamide
CID 91113408
2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 90671102
2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile
CID 91897977
2-amino-1'-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 90671099
2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one
CID 90734579
ethyl (4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate
CID 34313952
ethyl (4S)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate
CID 34313956

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-cyano-2-imino-7,7-dimethyl-2',5-dioxospiro[6,8-dihydro-3H-chromene-4,3'-indole]-1'-yl]acetamide?
The IUPAC name of 2-[(4S)-3-cyano-2-imino-7,7-dimethyl-2',5-dioxospiro[6,8-dihydro-3H-chromene-4,3'-indole]-1'-yl]acetamide (CID 91897019) is 2-[(4S)-3-cyano-2-imino-7,7-dimethyl-2',5-dioxospiro[6,8-dihydro-3H-chromene-4,3'-indole]-1'-yl]acetamide.
What is the SMILES notation for 2-[(4S)-3-cyano-2-imino-7,7-dimethyl-2',5-dioxospiro[6,8-dihydro-3H-chromene-4,3'-indole]-1'-yl]acetamide?
The canonical SMILES for 2-[(4S)-3-cyano-2-imino-7,7-dimethyl-2',5-dioxospiro[6,8-dihydro-3H-chromene-4,3'-indole]-1'-yl]acetamide is [H]/N=C1\OC2=C(C(=O)CC(C)(C)C2)[C@]2(C(=O)N(CC(N)=O)c3ccccc32)C1C#N.
What is the InChIKey of 2-[(4S)-3-cyano-2-imino-7,7-dimethyl-2',5-dioxospiro[6,8-dihydro-3H-chromene-4,3'-indole]-1'-yl]acetamide?
The InChIKey is MSKWAOGPZAFTBW-UKXLLBQASA-N. The full InChI is InChI=1S/C21H20N4O4/c1-20(2)7-14(26)17-15(8-20)29-18(24)12(9-22)21(17)11-5-3-4-6-13(11)25(19(21)28)10-16(23)27/h3-6,12,24H,7-8,10H2,1-2H3,(H2,23,27)/b24-18-/t12?,21-/m1/s1.
What are the key properties of 2-[(4S)-3-cyano-2-imino-7,7-dimethyl-2',5-dioxospiro[6,8-dihydro-3H-chromene-4,3'-indole]-1'-yl]acetamide?
2-[(4S)-3-cyano-2-imino-7,7-dimethyl-2',5-dioxospiro[6,8-dihydro-3H-chromene-4,3'-indole]-1'-yl]acetamide has a molecular weight of 392.42 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-cyano-2-imino-7,7-dimethyl-2',5-dioxospiro[6,8-dihydro-3H-chromene-4,3'-indole]-1'-yl]acetamide is sourced from PubChem (CID 91897019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).