1-amino-4b-hydroxy-10-oxo-7-propan-2-yl-9b-[(sulfinatoamino)methyl]indeno[1,2-b][1]benzofuran

C19H19N2O5S- — CID 138628468

IUPAC1-amino-4b-hydroxy-10-oxo-7-propan-2-yl-9b-[(sulfinatoamino)methyl]indeno[1,2-b][1]benzofuran
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21CNS(=O)[O-]
InChIInChI=1S/C19H20N2O5S/c1-10(2)11-6-7-12-15(8-11)26-19(23)13-4-3-5-14(20)16(13)17(22)18(12,19)9-21-27(24)25/h3-8,10,21,23H,9,20H2,1-2H3,(H,24,25)/p-1
InChIKeyNKEGEZFQVLANQZ-UHFFFAOYSA-M
MW387.44 g/mol
LogP1.45
Rot. Bonds4

About 1-amino-4b-hydroxy-10-oxo-7-propan-2-yl-9b-[(sulfinatoamino)methyl]indeno[1,2-b][1]benzofuran

1-amino-4b-hydroxy-10-oxo-7-propan-2-yl-9b-[(sulfinatoamino)methyl]indeno[1,2-b][1]benzofuran (PubChem CID 138628468) has the molecular formula C19H19N2O5S- and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-amino-4b-hydroxy-10-oxo-7-propan-2-yl-9b-[(sulfinatoamino)methyl]indeno[1,2-b][1]benzofuran.

Molecular Properties

Compound Name1-amino-4b-hydroxy-10-oxo-7-propan-2-yl-9b-[(sulfinatoamino)methyl]indeno[1,2-b][1]benzofuran
PubChem CID138628468
Molecular FormulaC19H19N2O5S-
Molecular Weight387.44 g/mol
Exact Mass387.10
IUPAC Name1-amino-4b-hydroxy-10-oxo-7-propan-2-yl-9b-[(sulfinatoamino)methyl]indeno[1,2-b][1]benzofuran
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21CNS(=O)[O-]
InChIInChI=1S/C19H20N2O5S/c1-10(2)11-6-7-12-15(8-11)26-19(23)13-4-3-5-14(20)16(13)17(22)18(12,19)9-21-27(24)25/h3-8,10,21,23H,9,20H2,1-2H3,(H,24,25)/p-1
InChIKeyNKEGEZFQVLANQZ-UHFFFAOYSA-M
XLogP1.45
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4b-hydroxy-10-oxo-7-propan-2-yl-9b-[(sulfinatoamino)methyl]indeno[1,2-b][1]benzofuran?
The IUPAC name of 1-amino-4b-hydroxy-10-oxo-7-propan-2-yl-9b-[(sulfinatoamino)methyl]indeno[1,2-b][1]benzofuran (CID 138628468) is 1-amino-4b-hydroxy-10-oxo-7-propan-2-yl-9b-[(sulfinatoamino)methyl]indeno[1,2-b][1]benzofuran.
What is the SMILES notation for 1-amino-4b-hydroxy-10-oxo-7-propan-2-yl-9b-[(sulfinatoamino)methyl]indeno[1,2-b][1]benzofuran?
The canonical SMILES for 1-amino-4b-hydroxy-10-oxo-7-propan-2-yl-9b-[(sulfinatoamino)methyl]indeno[1,2-b][1]benzofuran is CC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21CNS(=O)[O-].
What is the InChIKey of 1-amino-4b-hydroxy-10-oxo-7-propan-2-yl-9b-[(sulfinatoamino)methyl]indeno[1,2-b][1]benzofuran?
The InChIKey is NKEGEZFQVLANQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20N2O5S/c1-10(2)11-6-7-12-15(8-11)26-19(23)13-4-3-5-14(20)16(13)17(22)18(12,19)9-21-27(24)25/h3-8,10,21,23H,9,20H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 1-amino-4b-hydroxy-10-oxo-7-propan-2-yl-9b-[(sulfinatoamino)methyl]indeno[1,2-b][1]benzofuran?
1-amino-4b-hydroxy-10-oxo-7-propan-2-yl-9b-[(sulfinatoamino)methyl]indeno[1,2-b][1]benzofuran has a molecular weight of 387.44 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4b-hydroxy-10-oxo-7-propan-2-yl-9b-[(sulfinatoamino)methyl]indeno[1,2-b][1]benzofuran is sourced from PubChem (CID 138628468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).