(3aR,6aR)-1-[2-(benzenesulfonyl)ethyl]-6a-(1H-indol-3-yl)-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one

C21H20N2O5S — CID 15093902

IUPAC(3aR,6aR)-1-[2-(benzenesulfonyl)ethyl]-6a-(1H-indol-3-yl)-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one
SMILESO=C1OC[C@@H]2CON(CCS(=O)(=O)c3ccccc3)[C@]12c1c[nH]c2ccccc12
InChIInChI=1S/C21H20N2O5S/c24-20-21(18-12-22-19-9-5-4-8-17(18)19)15(13-27-20)14-28-23(21)10-11-29(25,26)16-6-2-1-3-7-16/h1-9,12,15,22H,10-11,13-14H2/t15-,21-/m1/s1
InChIKeyDJENRZPVJBCLNC-QVKFZJNVSA-N
MW412.47 g/mol
LogP2.26
Rot. Bonds5

About (3aR,6aR)-1-[2-(benzenesulfonyl)ethyl]-6a-(1H-indol-3-yl)-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one

(3aR,6aR)-1-[2-(benzenesulfonyl)ethyl]-6a-(1H-indol-3-yl)-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one (PubChem CID 15093902) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is (3aR,6aR)-1-[2-(benzenesulfonyl)ethyl]-6a-(1H-indol-3-yl)-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3aR,6aR)-1-[2-(benzenesulfonyl)ethyl]-6a-(1H-indol-3-yl)-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one
PubChem CID15093902
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name(3aR,6aR)-1-[2-(benzenesulfonyl)ethyl]-6a-(1H-indol-3-yl)-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one
SMILESO=C1OC[C@@H]2CON(CCS(=O)(=O)c3ccccc3)[C@]12c1c[nH]c2ccccc12
InChIInChI=1S/C21H20N2O5S/c24-20-21(18-12-22-19-9-5-4-8-17(18)19)15(13-27-20)14-28-23(21)10-11-29(25,26)16-6-2-1-3-7-16/h1-9,12,15,22H,10-11,13-14H2/t15-,21-/m1/s1
InChIKeyDJENRZPVJBCLNC-QVKFZJNVSA-N
XLogP2.26
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-1-[2-(benzenesulfonyl)ethyl]-6a-(1H-indol-3-yl)-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one with MolForge

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Related Compounds

3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol
CID 130275153
(3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole
CID 14092870
[1-(1H-indol-3-yl)-2,2-dimethylcyclopropyl]methanol
CID 116842664
5-[2-(benzenesulfonyl)ethyl]-3-(1-methylpiperidin-4-yl)-1H-indole
CID 71179499
5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 67074900
3-(benzenesulfonyl)-1H-quinolin-4-one
CID 6619653
N-[[1-(1H-indol-3-yl)cyclopropyl]methyl]-2-phenylethanesulfonamide
CID 113084771
6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 22396915
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;ethene
CID 143897190
2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid
CID 139660536
1-benzyl-3,3-bis(1H-indol-3-yl)-4-methoxypyrrolidine-2,5-dione
CID 10742140
6-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 75084907

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-[2-(benzenesulfonyl)ethyl]-6a-(1H-indol-3-yl)-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one?
The IUPAC name of (3aR,6aR)-1-[2-(benzenesulfonyl)ethyl]-6a-(1H-indol-3-yl)-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one (CID 15093902) is (3aR,6aR)-1-[2-(benzenesulfonyl)ethyl]-6a-(1H-indol-3-yl)-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one.
What is the SMILES notation for (3aR,6aR)-1-[2-(benzenesulfonyl)ethyl]-6a-(1H-indol-3-yl)-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one?
The canonical SMILES for (3aR,6aR)-1-[2-(benzenesulfonyl)ethyl]-6a-(1H-indol-3-yl)-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one is O=C1OC[C@@H]2CON(CCS(=O)(=O)c3ccccc3)[C@]12c1c[nH]c2ccccc12.
What is the InChIKey of (3aR,6aR)-1-[2-(benzenesulfonyl)ethyl]-6a-(1H-indol-3-yl)-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one?
The InChIKey is DJENRZPVJBCLNC-QVKFZJNVSA-N. The full InChI is InChI=1S/C21H20N2O5S/c24-20-21(18-12-22-19-9-5-4-8-17(18)19)15(13-27-20)14-28-23(21)10-11-29(25,26)16-6-2-1-3-7-16/h1-9,12,15,22H,10-11,13-14H2/t15-,21-/m1/s1.
What are the key properties of (3aR,6aR)-1-[2-(benzenesulfonyl)ethyl]-6a-(1H-indol-3-yl)-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one?
(3aR,6aR)-1-[2-(benzenesulfonyl)ethyl]-6a-(1H-indol-3-yl)-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one has a molecular weight of 412.47 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-[2-(benzenesulfonyl)ethyl]-6a-(1H-indol-3-yl)-3a,4-dihydro-3H-furo[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 15093902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).