butyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate

C21H20N2O6 — CID 17272756

IUPACbutyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
SMILESCCCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)Nc1ccccc12
InChIInChI=1S/C21H20N2O6/c1-3-4-9-27-18(24)16-17(22)29-14-10-11(2)28-19(25)15(14)21(16)12-7-5-6-8-13(12)23-20(21)26/h5-8,10H,3-4,9,22H2,1-2H3,(H,23,26)
InChIKeyQHVOVYDZPFMLSF-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.09
Rot. Bonds4

About butyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate

butyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate (PubChem CID 17272756) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is butyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate.

Molecular Properties

Compound Namebutyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
PubChem CID17272756
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Namebutyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
SMILESCCCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)Nc1ccccc12
InChIInChI=1S/C21H20N2O6/c1-3-4-9-27-18(24)16-17(22)29-14-10-11(2)28-19(25)15(14)21(16)12-7-5-6-8-13(12)23-20(21)26/h5-8,10H,3-4,9,22H2,1-2H3,(H,23,26)
InChIKeyQHVOVYDZPFMLSF-UHFFFAOYSA-N
XLogP2.09
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate with MolForge

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Related Compounds

2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
CID 39352088
benzyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
CID 3651092
ethyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-6H-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 6324438
methyl (3S)-2'-amino-6'-ethyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 7385076
ethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 51567692
5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3417705
3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3824147
ethyl 2'-amino-2,5'-dioxospiro[1H-indole-3,4'-6H-pyrano[3,2-c]quinoline]-3'-carboxylate
CID 3162765
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
5-O'-(2-methoxyethyl) 3-O'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 7046187
3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3825241

Frequently Asked Questions

What is the IUPAC name of butyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
The IUPAC name of butyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate (CID 17272756) is butyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate.
What is the SMILES notation for butyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
The canonical SMILES for butyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate is CCCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)Nc1ccccc12.
What is the InChIKey of butyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
The InChIKey is QHVOVYDZPFMLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-3-4-9-27-18(24)16-17(22)29-14-10-11(2)28-19(25)15(14)21(16)12-7-5-6-8-13(12)23-20(21)26/h5-8,10H,3-4,9,22H2,1-2H3,(H,23,26).
What are the key properties of butyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
butyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate is sourced from PubChem (CID 17272756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).