2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone;1-(1H-indol-3-yl)-2-phenyl-2-(thiophen-2-ylmethylamino)ethanone

C46H40N4O4S — CID 89479612

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone;1-(1H-indol-3-yl)-2-phenyl-2-(thiophen-2-ylmethylamino)ethanone
SMILESO=C(c1c[nH]c2ccccc12)C(NCC1COc2ccccc2O1)c1ccccc1.O=C(c1c[nH]c2ccccc12)C(NCc1cccs1)c1ccccc1
InChIInChI=1S/C25H22N2O3.C21H18N2OS/c28-25(20-15-26-21-11-5-4-10-19(20)21)24(17-8-2-1-3-9-17)27-14-18-16-29-22-12-6-7-13-23(22)30-18;24-21(18-14-22-19-11-5-4-10-17(18)19)20(15-7-2-1-3-8-15)23-13-16-9-6-12-25-16/h1-13,15,18,24,26-27H,14,16H2;1-12,14,20,22-23H,13H2
InChIKeyKAEVABXXDCLNEP-UHFFFAOYSA-N
MW744.92 g/mol
LogP9.46
Rot. Bonds12

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone;1-(1H-indol-3-yl)-2-phenyl-2-(thiophen-2-ylmethylamino)ethanone

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone;1-(1H-indol-3-yl)-2-phenyl-2-(thiophen-2-ylmethylamino)ethanone (PubChem CID 89479612) has the molecular formula C46H40N4O4S and a molecular weight of 744.92 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone;1-(1H-indol-3-yl)-2-phenyl-2-(thiophen-2-ylmethylamino)ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone;1-(1H-indol-3-yl)-2-phenyl-2-(thiophen-2-ylmethylamino)ethanone
PubChem CID89479612
Molecular FormulaC46H40N4O4S
Molecular Weight744.92 g/mol
Exact Mass744.28
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone;1-(1H-indol-3-yl)-2-phenyl-2-(thiophen-2-ylmethylamino)ethanone
SMILESO=C(c1c[nH]c2ccccc12)C(NCC1COc2ccccc2O1)c1ccccc1.O=C(c1c[nH]c2ccccc12)C(NCc1cccs1)c1ccccc1
InChIInChI=1S/C25H22N2O3.C21H18N2OS/c28-25(20-15-26-21-11-5-4-10-19(20)21)24(17-8-2-1-3-9-17)27-14-18-16-29-22-12-6-7-13-23(22)30-18;24-21(18-14-22-19-11-5-4-10-17(18)19)20(15-7-2-1-3-8-15)23-13-16-9-6-12-25-16/h1-13,15,18,24,26-27H,14,16H2;1-12,14,20,22-23H,13H2
InChIKeyKAEVABXXDCLNEP-UHFFFAOYSA-N
XLogP9.46
TPSA108.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 59.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone;1-(1H-indol-3-yl)-2-phenyl-2-(thiophen-2-ylmethylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone;1-(1H-indol-3-yl)-2-phenyl-2-(thiophen-2-ylmethylamino)ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone;1-(1H-indol-3-yl)-2-phenyl-2-(thiophen-2-ylmethylamino)ethanone (CID 89479612) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone;1-(1H-indol-3-yl)-2-phenyl-2-(thiophen-2-ylmethylamino)ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone;1-(1H-indol-3-yl)-2-phenyl-2-(thiophen-2-ylmethylamino)ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone;1-(1H-indol-3-yl)-2-phenyl-2-(thiophen-2-ylmethylamino)ethanone is O=C(c1c[nH]c2ccccc12)C(NCC1COc2ccccc2O1)c1ccccc1.O=C(c1c[nH]c2ccccc12)C(NCc1cccs1)c1ccccc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone;1-(1H-indol-3-yl)-2-phenyl-2-(thiophen-2-ylmethylamino)ethanone?
The InChIKey is KAEVABXXDCLNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3.C21H18N2OS/c28-25(20-15-26-21-11-5-4-10-19(20)21)24(17-8-2-1-3-9-17)27-14-18-16-29-22-12-6-7-13-23(22)30-18;24-21(18-14-22-19-11-5-4-10-17(18)19)20(15-7-2-1-3-8-15)23-13-16-9-6-12-25-16/h1-13,15,18,24,26-27H,14,16H2;1-12,14,20,22-23H,13H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone;1-(1H-indol-3-yl)-2-phenyl-2-(thiophen-2-ylmethylamino)ethanone?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone;1-(1H-indol-3-yl)-2-phenyl-2-(thiophen-2-ylmethylamino)ethanone has a molecular weight of 744.92 g/mol, XLogP of 9.46, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(1H-indol-3-yl)-2-phenylethanone;1-(1H-indol-3-yl)-2-phenyl-2-(thiophen-2-ylmethylamino)ethanone is sourced from PubChem (CID 89479612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).