2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid

C21H19N3O5 — CID 27308423

IUPAC2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)N(CC(=O)O)c2ccccc21
InChIInChI=1S/C21H19N3O5/c1-20(2)7-14(25)17-15(8-20)29-18(23)12(9-22)21(17)11-5-3-4-6-13(11)24(19(21)28)10-16(26)27/h3-6H,7-8,10,23H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyYZVVBAQSSORACE-OAQYLSRUSA-N
MW393.40 g/mol
LogP1.72
Rot. Bonds2

About 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid

2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid (PubChem CID 27308423) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid
PubChem CID27308423
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)N(CC(=O)O)c2ccccc21
InChIInChI=1S/C21H19N3O5/c1-20(2)7-14(25)17-15(8-20)29-18(23)12(9-22)21(17)11-5-3-4-6-13(11)24(19(21)28)10-16(26)27/h3-6H,7-8,10,23H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyYZVVBAQSSORACE-OAQYLSRUSA-N
XLogP1.72
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-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-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-[(3S)-2'-amino-3'-cyano-6,6-dimethyl-2,4-dioxospiro[5,7-dihydroindole-3,4'-chromene]-1-yl]acetamide
CID 7266599
methyl 2-[(4R,7R)-2-amino-3-cyano-7-(furan-2-yl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl]acetate
CID 1044572
ethyl (4S)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate
CID 34313956
ethyl (4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate
CID 34313952
2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
CID 23475399
2-[(4R)-2-amino-3-cyano-1-(dimethylamino)-7,7-dimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-1'-yl]-N-phenylacetamide
CID 42578803
(3S)-2'-amino-6,6-dimethyl-2,4-dioxo-1-prop-2-enylspiro[5,7-dihydroindole-3,4'-chromene]-3'-carbonitrile
CID 2223994
2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
CID 132580145

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid?
The IUPAC name of 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid (CID 27308423) is 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid?
The canonical SMILES for 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)N(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid?
The InChIKey is YZVVBAQSSORACE-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-20(2)7-14(25)17-15(8-20)29-18(23)12(9-22)21(17)11-5-3-4-6-13(11)24(19(21)28)10-16(26)27/h3-6H,7-8,10,23H2,1-2H3,(H,26,27)/t21-/m1/s1.
What are the key properties of 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid?
2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid has a molecular weight of 393.40 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid is sourced from PubChem (CID 27308423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).