methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate

C20H19NO5 — CID 140639208

IUPACmethyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate
SMILESCOC(=O)N[C@@]12C(=O)c3ccccc3[C@]1(O)Oc1cc(C(C)C)ccc12
InChIInChI=1S/C20H19NO5/c1-11(2)12-8-9-15-16(10-12)26-20(24)14-7-5-4-6-13(14)17(22)19(15,20)21-18(23)25-3/h4-11,24H,1-3H3,(H,21,23)/t19-,20-/m0/s1
InChIKeyDUNKFLGZLBYVRO-PMACEKPBSA-N
MW353.37 g/mol
LogP2.80
Rot. Bonds2

About methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate

methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate (PubChem CID 140639208) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate
PubChem CID140639208
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namemethyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate
SMILESCOC(=O)N[C@@]12C(=O)c3ccccc3[C@]1(O)Oc1cc(C(C)C)ccc12
InChIInChI=1S/C20H19NO5/c1-11(2)12-8-9-15-16(10-12)26-20(24)14-7-5-4-6-13(14)17(22)19(15,20)21-18(23)25-3/h4-11,24H,1-3H3,(H,21,23)/t19-,20-/m0/s1
InChIKeyDUNKFLGZLBYVRO-PMACEKPBSA-N
XLogP2.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea
CID 90097606
N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carboxamide
CID 90097621
N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide
CID 71488468
N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide
CID 86716975
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-methoxybenzamide
CID 86716930
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)propanamide
CID 90097624
N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide
CID 86716918
butyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate
CID 140863161
1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea
CID 71488467
N'-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-N-(2,6-dimethylphenyl)oxamide
CID 118531338
N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide
CID 86716917
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-9H-xanthene-9-carboxamide
CID 86716990

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate?
The IUPAC name of methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate (CID 140639208) is methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate.
What is the SMILES notation for methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate?
The canonical SMILES for methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate is COC(=O)N[C@@]12C(=O)c3ccccc3[C@]1(O)Oc1cc(C(C)C)ccc12.
What is the InChIKey of methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate?
The InChIKey is DUNKFLGZLBYVRO-PMACEKPBSA-N. The full InChI is InChI=1S/C20H19NO5/c1-11(2)12-8-9-15-16(10-12)26-20(24)14-7-5-4-6-13(14)17(22)19(15,20)21-18(23)25-3/h4-11,24H,1-3H3,(H,21,23)/t19-,20-/m0/s1.
What are the key properties of methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate?
methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate has a molecular weight of 353.37 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate is sourced from PubChem (CID 140639208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).