2-amino-5-hydroxy-1'-methyl-2'-oxo-6-propanoylspiro[chromene-4,3'-indole]-3-carbonitrile

C21H17N3O4 — CID 102226168

IUPAC2-amino-5-hydroxy-1'-methyl-2'-oxo-6-propanoylspiro[chromene-4,3'-indole]-3-carbonitrile
SMILESCCC(=O)c1ccc2c(c1O)C1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C21H17N3O4/c1-3-15(25)11-8-9-16-17(18(11)26)21(13(10-22)19(23)28-16)12-6-4-5-7-14(12)24(2)20(21)27/h4-9,26H,3,23H2,1-2H3
InChIKeyQBNQQBJYDACGEY-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.33
Rot. Bonds2

About 2-amino-5-hydroxy-1'-methyl-2'-oxo-6-propanoylspiro[chromene-4,3'-indole]-3-carbonitrile

2-amino-5-hydroxy-1'-methyl-2'-oxo-6-propanoylspiro[chromene-4,3'-indole]-3-carbonitrile (PubChem CID 102226168) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-amino-5-hydroxy-1'-methyl-2'-oxo-6-propanoylspiro[chromene-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-hydroxy-1'-methyl-2'-oxo-6-propanoylspiro[chromene-4,3'-indole]-3-carbonitrile
PubChem CID102226168
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name2-amino-5-hydroxy-1'-methyl-2'-oxo-6-propanoylspiro[chromene-4,3'-indole]-3-carbonitrile
SMILESCCC(=O)c1ccc2c(c1O)C1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C21H17N3O4/c1-3-15(25)11-8-9-16-17(18(11)26)21(13(10-22)19(23)28-16)12-6-4-5-7-14(12)24(2)20(21)27/h4-9,26H,3,23H2,1-2H3
InChIKeyQBNQQBJYDACGEY-UHFFFAOYSA-N
XLogP2.33
TPSA116.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-1',7-dimethyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carbonitrile
CID 18886469
(3S)-7'-amino-1,1',3'-trimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile
CID 42590493
6-amino-1'-methyl-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3992081
benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 3156116
methyl 6-amino-5-cyano-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-carboxylate
CID 102498742
ethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate
CID 5299314
(3S)-6'-amino-1,3'-dimethyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1293740
(3R)-6'-amino-1,3'-dimethyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1293742
(4R)-6-amino-3-(methoxymethyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 943442
(4R)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
CID 704946
(3R)-2'-amino-1-butyl-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 7353839
(3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 2034042

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-hydroxy-1'-methyl-2'-oxo-6-propanoylspiro[chromene-4,3'-indole]-3-carbonitrile?
The IUPAC name of 2-amino-5-hydroxy-1'-methyl-2'-oxo-6-propanoylspiro[chromene-4,3'-indole]-3-carbonitrile (CID 102226168) is 2-amino-5-hydroxy-1'-methyl-2'-oxo-6-propanoylspiro[chromene-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for 2-amino-5-hydroxy-1'-methyl-2'-oxo-6-propanoylspiro[chromene-4,3'-indole]-3-carbonitrile?
The canonical SMILES for 2-amino-5-hydroxy-1'-methyl-2'-oxo-6-propanoylspiro[chromene-4,3'-indole]-3-carbonitrile is CCC(=O)c1ccc2c(c1O)C1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)O2.
What is the InChIKey of 2-amino-5-hydroxy-1'-methyl-2'-oxo-6-propanoylspiro[chromene-4,3'-indole]-3-carbonitrile?
The InChIKey is QBNQQBJYDACGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-3-15(25)11-8-9-16-17(18(11)26)21(13(10-22)19(23)28-16)12-6-4-5-7-14(12)24(2)20(21)27/h4-9,26H,3,23H2,1-2H3.
What are the key properties of 2-amino-5-hydroxy-1'-methyl-2'-oxo-6-propanoylspiro[chromene-4,3'-indole]-3-carbonitrile?
2-amino-5-hydroxy-1'-methyl-2'-oxo-6-propanoylspiro[chromene-4,3'-indole]-3-carbonitrile has a molecular weight of 375.38 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-hydroxy-1'-methyl-2'-oxo-6-propanoylspiro[chromene-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 102226168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).