butyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate

C21H22N2O5 — CID 661495

IUPACbutyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
SMILESCCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H22N2O5/c1-2-3-11-27-19(25)17-18(22)28-15-10-6-9-14(24)16(15)21(17)12-7-4-5-8-13(12)23-20(21)26/h4-5,7-8H,2-3,6,9-11,22H2,1H3,(H,23,26)/t21-/m0/s1
InChIKeyACHYNZGQYRJFBC-NRFANRHFSA-N
MW382.42 g/mol
LogP2.43
Rot. Bonds4

About butyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate

butyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate (PubChem CID 661495) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is butyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate.

Molecular Properties

Compound Namebutyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
PubChem CID661495
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namebutyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
SMILESCCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H22N2O5/c1-2-3-11-27-19(25)17-18(22)28-15-10-6-9-14(24)16(15)21(17)12-7-4-5-8-13(12)23-20(21)26/h4-5,7-8H,2-3,6,9-11,22H2,1H3,(H,23,26)/t21-/m0/s1
InChIKeyACHYNZGQYRJFBC-NRFANRHFSA-N
XLogP2.43
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate?
The IUPAC name of butyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate (CID 661495) is butyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate.
What is the SMILES notation for butyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate?
The canonical SMILES for butyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate is CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of butyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate?
The InChIKey is ACHYNZGQYRJFBC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-2-3-11-27-19(25)17-18(22)28-15-10-6-9-14(24)16(15)21(17)12-7-4-5-8-13(12)23-20(21)26/h4-5,7-8H,2-3,6,9-11,22H2,1H3,(H,23,26)/t21-/m0/s1.
What are the key properties of butyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate?
butyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate is sourced from PubChem (CID 661495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).