1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea

C21H22N2O4 — CID 90097606

IUPAC1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea
SMILESCCNC(=O)N[C@@]12C(=O)c3ccccc3[C@]1(O)Oc1cc(C(C)C)ccc12
InChIInChI=1S/C21H22N2O4/c1-4-22-19(25)23-20-16-10-9-13(12(2)3)11-17(16)27-21(20,26)15-8-6-5-7-14(15)18(20)24/h5-12,26H,4H2,1-3H3,(H2,22,23,25)/t20-,21-/m0/s1
InChIKeyBCNXKTWKUYPPMI-SFTDATJTSA-N
MW366.42 g/mol
LogP2.76
Rot. Bonds3

About 1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea

1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea (PubChem CID 90097606) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea
PubChem CID90097606
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea
SMILESCCNC(=O)N[C@@]12C(=O)c3ccccc3[C@]1(O)Oc1cc(C(C)C)ccc12
InChIInChI=1S/C21H22N2O4/c1-4-22-19(25)23-20-16-10-9-13(12(2)3)11-17(16)27-21(20,26)15-8-6-5-7-14(15)18(20)24/h5-12,26H,4H2,1-3H3,(H2,22,23,25)/t20-,21-/m0/s1
InChIKeyBCNXKTWKUYPPMI-SFTDATJTSA-N
XLogP2.76
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea with MolForge

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Related Compounds

methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate
CID 140639208
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)-5-nitrothiophene-2-carboxamide
CID 86716975
N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide
CID 71488468
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
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-methoxybenzamide
CID 86716930
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-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide
CID 86716917
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
1-(ethylamino)-4b,9b-dihydroxy-7-propan-2-ylindeno[1,2-b][1]benzofuran-10-one
CID 90097669

Frequently Asked Questions

What is the IUPAC name of 1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea?
The IUPAC name of 1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea (CID 90097606) is 1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea.
What is the SMILES notation for 1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea?
The canonical SMILES for 1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea is CCNC(=O)N[C@@]12C(=O)c3ccccc3[C@]1(O)Oc1cc(C(C)C)ccc12.
What is the InChIKey of 1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea?
The InChIKey is BCNXKTWKUYPPMI-SFTDATJTSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-22-19(25)23-20-16-10-9-13(12(2)3)11-17(16)27-21(20,26)15-8-6-5-7-14(15)18(20)24/h5-12,26H,4H2,1-3H3,(H2,22,23,25)/t20-,21-/m0/s1.
What are the key properties of 1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea?
1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea has a molecular weight of 366.42 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea is sourced from PubChem (CID 90097606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).