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

C24H28N2O5 — CID 5389285

IUPACbutyl (4S)-2-amino-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate
SMILESCCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C24H28N2O5/c1-5-6-11-30-21(28)19-20(25)31-17-13-23(2,3)12-16(27)18(17)24(19)14-9-7-8-10-15(14)26(4)22(24)29/h7-10H,5-6,11-13,25H2,1-4H3/t24-/m0/s1
InChIKeyOGCRDKWOKYUQCM-DEOSSOPVSA-N
MW424.50 g/mol
LogP3.09
Rot. Bonds4

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

butyl (4S)-2-amino-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate (PubChem CID 5389285) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is butyl (4S)-2-amino-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate.

Molecular Properties

Compound Namebutyl (4S)-2-amino-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate
PubChem CID5389285
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Namebutyl (4S)-2-amino-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate
SMILESCCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C24H28N2O5/c1-5-6-11-30-21(28)19-20(25)31-17-13-23(2,3)12-16(27)18(17)24(19)14-9-7-8-10-15(14)26(4)22(24)29/h7-10H,5-6,11-13,25H2,1-4H3/t24-/m0/s1
InChIKeyOGCRDKWOKYUQCM-DEOSSOPVSA-N
XLogP3.09
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.09
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',7,7-trimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate?
The IUPAC name of butyl (4S)-2-amino-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate (CID 5389285) is butyl (4S)-2-amino-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate.
What is the SMILES notation for butyl (4S)-2-amino-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate?
The canonical SMILES for butyl (4S)-2-amino-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate is CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of butyl (4S)-2-amino-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate?
The InChIKey is OGCRDKWOKYUQCM-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-5-6-11-30-21(28)19-20(25)31-17-13-23(2,3)12-16(27)18(17)24(19)14-9-7-8-10-15(14)26(4)22(24)29/h7-10H,5-6,11-13,25H2,1-4H3/t24-/m0/s1.
What are the key properties of butyl (4S)-2-amino-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate?
butyl (4S)-2-amino-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.09, 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',7,7-trimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate is sourced from PubChem (CID 5389285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).