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

C22H24N2O5 — CID 5389313

IUPACbutyl (4S)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
SMILESCCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H24N2O5/c1-3-4-12-28-20(26)18-19(23)29-16-11-7-10-15(25)17(16)22(18)13-8-5-6-9-14(13)24(2)21(22)27/h5-6,8-9H,3-4,7,10-12,23H2,1-2H3/t22-/m0/s1
InChIKeyNJMKGGZSPDALAL-QFIPXVFZSA-N
MW396.44 g/mol
LogP2.45
Rot. Bonds4

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

butyl (4S)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate (PubChem CID 5389313) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is butyl (4S)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate.

Molecular Properties

Compound Namebutyl (4S)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
PubChem CID5389313
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namebutyl (4S)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
SMILESCCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H24N2O5/c1-3-4-12-28-20(26)18-19(23)29-16-11-7-10-15(25)17(16)22(18)13-8-5-6-9-14(13)24(2)21(22)27/h5-6,8-9H,3-4,7,10-12,23H2,1-2H3/t22-/m0/s1
InChIKeyNJMKGGZSPDALAL-QFIPXVFZSA-N
XLogP2.45
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
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 (4S)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate?
The IUPAC name of butyl (4S)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate (CID 5389313) is butyl (4S)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate.
What is the SMILES notation for butyl (4S)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate?
The canonical SMILES for butyl (4S)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate is CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of butyl (4S)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate?
The InChIKey is NJMKGGZSPDALAL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-4-12-28-20(26)18-19(23)29-16-11-7-10-15(25)17(16)22(18)13-8-5-6-9-14(13)24(2)21(22)27/h5-6,8-9H,3-4,7,10-12,23H2,1-2H3/t22-/m0/s1.
What are the key properties of butyl (4S)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate?
butyl (4S)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4S)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate is sourced from PubChem (CID 5389313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).