(3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile

C19H13N3O5 — CID 2034041

IUPAC(3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
SMILESCC(=O)N1C(=O)[C@]2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21
InChIInChI=1S/C19H13N3O5/c1-9-7-14-15(17(24)26-9)19(12(8-20)16(21)27-14)11-5-3-4-6-13(11)22(10(2)23)18(19)25/h3-7H,21H2,1-2H3/t19-/m0/s1
InChIKeyAJQQANMDVBMWRE-IBGZPJMESA-N
MW363.33 g/mol
LogP1.21
Rot. Bonds

About (3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile

(3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile (PubChem CID 2034041) has the molecular formula C19H13N3O5 and a molecular weight of 363.33 g/mol. Its IUPAC name is (3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile.

Molecular Properties

Compound Name(3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
PubChem CID2034041
Molecular FormulaC19H13N3O5
Molecular Weight363.33 g/mol
Exact Mass363.09
IUPAC Name(3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
SMILESCC(=O)N1C(=O)[C@]2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21
InChIInChI=1S/C19H13N3O5/c1-9-7-14-15(17(24)26-9)19(12(8-20)16(21)27-14)11-5-3-4-6-13(11)22(10(2)23)18(19)25/h3-7H,21H2,1-2H3/t19-/m0/s1
InChIKeyAJQQANMDVBMWRE-IBGZPJMESA-N
XLogP1.21
TPSA126.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 2034042
methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate
CID 1272609
(3R)-1-acetyl-2'-amino-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 1216359
(3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 51566995
2-amino-1',7-dimethyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carbonitrile
CID 18886469
(3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 1202475
6-amino-1'-benzoyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 6737950
(3R,11S)-2'-amino-9,11-diethyl-6,7',11-trimethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 41066513
(3R)-2'-amino-6-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 1068420
2-amino-7-methyl-1'-[(4-methylphenyl)methyl]-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carbonitrile
CID 18886476
2-amino-7-methyl-1'-(2-methylpropyl)-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carbonitrile
CID 18886471
(3R)-2'-amino-1-butyl-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 7353839

Frequently Asked Questions

What is the IUPAC name of (3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The IUPAC name of (3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile (CID 2034041) is (3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile.
What is the SMILES notation for (3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The canonical SMILES for (3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile is CC(=O)N1C(=O)[C@]2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21.
What is the InChIKey of (3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The InChIKey is AJQQANMDVBMWRE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H13N3O5/c1-9-7-14-15(17(24)26-9)19(12(8-20)16(21)27-14)11-5-3-4-6-13(11)22(10(2)23)18(19)25/h3-7H,21H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
(3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile has a molecular weight of 363.33 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile is sourced from PubChem (CID 2034041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).