2-(6,7-dimethoxy-3H-inden-1-yl)-N,N-dimethylethanamine;bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-8-ol);17-ethyl-8-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;N-[2-(7-hydroxy-3H-inden-1-yl)ethyl]acetamide

C₈₆H₁₁₀N₈O₇ — CID 160902261

About 2-(6,7-dimethoxy-3H-inden-1-yl)-N,N-dimethylethanamine;bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-8-ol);17-ethyl-8-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;N-[2-(7-hydroxy-3H-inden-1-yl)ethyl]acetamide

2-(6,7-dimethoxy-3H-inden-1-yl)-N,N-dimethylethanamine;bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-8-ol);17-ethyl-8-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;N-[2-(7-hydroxy-3H-inden-1-yl)ethyl]acetamide (PubChem CID 160902261) has the molecular formula C₈₆H₁₁₀N₈O₇ and a molecular weight of 1367.87 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3H-inden-1-yl)-N,N-dimethylethanamine;bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-8-ol);17-ethyl-8-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;N-[2-(7-hydroxy-3H-inden-1-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(6,7-dimethoxy-3H-inden-1-yl)-N,N-dimethylethanamine;bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-8-ol);17-ethyl-8-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;N-[2-(7-hydroxy-3H-inden-1-yl)ethyl]acetamide
• PubChem CID: 160902261
• Molecular Formula: C₈₆H₁₁₀N₈O₇
• Molecular Weight: 1367.87 g/mol
• Exact Mass: 1366.85
• IUPAC Name: 2-(6,7-dimethoxy-3H-inden-1-yl)-N,N-dimethylethanamine;bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-8-ol);17-ethyl-8-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;N-[2-(7-hydroxy-3H-inden-1-yl)ethyl]acetamide
• SMILES: CC(=O)NCCC1=CCc2cccc(O)c21.CCC1CC2CC3c4[nH]c5cccc(O)c5c4CCN(C2)C13.CCC1CC2CC3c4[nH]c5cccc(O)c5c4CCN(C2)C13.CCC1CC2CC3c4[nH]c5cccc(OC)c5c4CCN(C2)C13.COc1ccc2c(c1OC)C(CCN(C)C)=CC2
• InChI: InChI=1S/C20H26N2O.2C19H24N2O.C15H21NO2.C13H15NO2/c1-3-13-9-12-10-15-19-14(7-8-22(11-12)20(13)15)18-16(21-19)5-4-6-17(18)23-2;2*1-2-12-8-11-9-14-18-13(6-7-21(10-11)19(12)14)17-15(20-18)4-3-5-16(17)22;1-16(2)10-9-12-6-5-11-7-8-13(17-3)15(18-4)14(11)12;1-9(15)14-8-7-11-6-5-10-3-2-4-12(16)13(10)11/h4-6,12-13,15,20-21H,3,7-11H2,1-2H3;2*3-5,11-12,14,19-20,22H,2,6-10H2,1H3;6-8H,5,9-10H2,1-4H3;2-4,6,16H,5,7-8H2,1H3,(H,14,15)
• InChIKey: SPQWMMCWFWSFKC-UHFFFAOYSA-N
• XLogP: 15.66
• TPSA: 177.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1367.87
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3H-inden-1-yl)-N,N-dimethylethanamine;bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-8-ol);17-ethyl-8-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;N-[2-(7-hydroxy-3H-inden-1-yl)ethyl]acetamide?

The IUPAC name of 2-(6,7-dimethoxy-3H-inden-1-yl)-N,N-dimethylethanamine;bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-8-ol);17-ethyl-8-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;N-[2-(7-hydroxy-3H-inden-1-yl)ethyl]acetamide (CID 160902261) is 2-(6,7-dimethoxy-3H-inden-1-yl)-N,N-dimethylethanamine;bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-8-ol);17-ethyl-8-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;N-[2-(7-hydroxy-3H-inden-1-yl)ethyl]acetamide.

What is the SMILES notation for 2-(6,7-dimethoxy-3H-inden-1-yl)-N,N-dimethylethanamine;bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-8-ol);17-ethyl-8-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;N-[2-(7-hydroxy-3H-inden-1-yl)ethyl]acetamide?

The canonical SMILES for 2-(6,7-dimethoxy-3H-inden-1-yl)-N,N-dimethylethanamine;bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-8-ol);17-ethyl-8-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;N-[2-(7-hydroxy-3H-inden-1-yl)ethyl]acetamide is CC(=O)NCCC1=CCc2cccc(O)c21.CCC1CC2CC3c4[nH]c5cccc(O)c5c4CCN(C2)C13.CCC1CC2CC3c4[nH]c5cccc(O)c5c4CCN(C2)C13.CCC1CC2CC3c4[nH]c5cccc(OC)c5c4CCN(C2)C13.COc1ccc2c(c1OC)C(CCN(C)C)=CC2.

What is the InChIKey of 2-(6,7-dimethoxy-3H-inden-1-yl)-N,N-dimethylethanamine;bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-8-ol);17-ethyl-8-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;N-[2-(7-hydroxy-3H-inden-1-yl)ethyl]acetamide?

The InChIKey is SPQWMMCWFWSFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O.2C19H24N2O.C15H21NO2.C13H15NO2/c1-3-13-9-12-10-15-19-14(7-8-22(11-12)20(13)15)18-16(21-19)5-4-6-17(18)23-2;2*1-2-12-8-11-9-14-18-13(6-7-21(10-11)19(12)14)17-15(20-18)4-3-5-16(17)22;1-16(2)10-9-12-6-5-11-7-8-13(17-3)15(18-4)14(11)12;1-9(15)14-8-7-11-6-5-10-3-2-4-12(16)13(10)11/h4-6,12-13,15,20-21H,3,7-11H2,1-2H3;2*3-5,11-12,14,19-20,22H,2,6-10H2,1H3;6-8H,5,9-10H2,1-4H3;2-4,6,16H,5,7-8H2,1H3,(H,14,15).

What are the key properties of 2-(6,7-dimethoxy-3H-inden-1-yl)-N,N-dimethylethanamine;bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-8-ol);17-ethyl-8-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;N-[2-(7-hydroxy-3H-inden-1-yl)ethyl]acetamide?

2-(6,7-dimethoxy-3H-inden-1-yl)-N,N-dimethylethanamine;bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-8-ol);17-ethyl-8-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;N-[2-(7-hydroxy-3H-inden-1-yl)ethyl]acetamide has a molecular weight of 1367.87 g/mol, XLogP of 15.66, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dimethoxy-3H-inden-1-yl)-N,N-dimethylethanamine;bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-8-ol);17-ethyl-8-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;N-[2-(7-hydroxy-3H-inden-1-yl)ethyl]acetamide is sourced from PubChem (CID 160902261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160902261 — identifiers, structure, computed properties (public domain)

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