2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile

C22H17N3O3 — CID 155670113

IUPAC2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile
SMILESCC1=C(C(=O)c2ccccc2)C2(C(=O)Nc3c(C)cccc32)C(C#N)=C(N)O1
InChIInChI=1S/C22H17N3O3/c1-12-7-6-10-15-18(12)25-21(27)22(15)16(11-23)20(24)28-13(2)17(22)19(26)14-8-4-3-5-9-14/h3-10H,24H2,1-2H3,(H,25,27)
InChIKeyPECUNJGXOYGVND-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.07
Rot. Bonds2

About 2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile

2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile (PubChem CID 155670113) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile.

Molecular Properties

Compound Name2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile
PubChem CID155670113
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile
SMILESCC1=C(C(=O)c2ccccc2)C2(C(=O)Nc3c(C)cccc32)C(C#N)=C(N)O1
InChIInChI=1S/C22H17N3O3/c1-12-7-6-10-15-18(12)25-21(27)22(15)16(11-23)20(24)28-13(2)17(22)19(26)14-8-4-3-5-9-14/h3-10H,24H2,1-2H3,(H,25,27)
InChIKeyPECUNJGXOYGVND-UHFFFAOYSA-N
XLogP3.07
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7311052
ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 11838705
ethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 6579444
ethyl 2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 3580763
benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 3156116
5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile
CID 146162970
ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841243
methyl (3R)-6'-amino-5'-cyano-2',5-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684935
(3S)-2'-amino-7-fluoro-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carbonitrile
CID 102336786
6'-amino-7-ethyl-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2961171
(4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile
CID 51982546
ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7258485

Frequently Asked Questions

What is the IUPAC name of 2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile?
The IUPAC name of 2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile (CID 155670113) is 2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile.
What is the SMILES notation for 2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile?
The canonical SMILES for 2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile is CC1=C(C(=O)c2ccccc2)C2(C(=O)Nc3c(C)cccc32)C(C#N)=C(N)O1.
What is the InChIKey of 2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile?
The InChIKey is PECUNJGXOYGVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-12-7-6-10-15-18(12)25-21(27)22(15)16(11-23)20(24)28-13(2)17(22)19(26)14-8-4-3-5-9-14/h3-10H,24H2,1-2H3,(H,25,27).
What are the key properties of 2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile?
2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile has a molecular weight of 371.40 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile is sourced from PubChem (CID 155670113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).