1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-piperidin-1-ylpropan-2-ol
C104H129Br4N9O11 — CID 159906058
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCN1CCN(CC(O)COc2ccc(C3CCCc4c3[nH]c3ccc(Br)cc43)cc2)CC1.COCCN(C)CC(O)COc1ccc(C2CCCc3c2[nH]c2ccc(Br)cc32)cc1.COCCN(CCOC)CC(O)COc1ccc(C2CCCc3c2[nH]c2ccc(Br)cc32)cc1.OC(COc1ccc(C2CCCc3c2[nH]c2ccc(Br)cc32)cc1)CN1CCCCC1
InChIInChI=1S/C27H35BrN2O4.C26H32BrN3O2.C26H31BrN2O2.C25H31BrN2O3/c1-32-14-12-30(13-15-33-2)17-21(31)18-34-22-9-6-19(7-10-22)23-4-3-5-24-25-16-20(28)8-11-26(25)29-27(23)24;1-29-11-13-30(14-12-29)16-20(31)17-32-21-8-5-18(6-9-21)22-3-2-4-23-24-15-19(27)7-10-25(24)28-26(22)23;27-19-9-12-25-24(15-19)23-6-4-5-22(26(23)28-25)18-7-10-21(11-8-18)31-17-20(30)16-29-13-2-1-3-14-29;1-28(12-13-30-2)15-19(29)16-31-20-9-6-17(7-10-20)21-4-3-5-22-23-14-18(26)8-11-24(23)27-25(21)22/h6-11,16,21,23,29,31H,3-5,12-15,17-18H2,1-2H3;5-10,15,20,22,28,31H,2-4,11-14,16-17H2,1H3;7-12,15,20,22,28,30H,1-6,13-14,16-17H2;6-11,14,19,21,27,29H,3-5,12-13,15-16H2,1-2H3
InChIKeyNWOWEUOMOOZOMQ-UHFFFAOYSA-N
MW2000.84 g/mol
LogP19.46
Rot. Bonds33
About 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-piperidin-1-ylpropan-2-ol
1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 159906058) has the molecular formula C104H129Br4N9O11 and a molecular weight of 2000.84 g/mol. Its IUPAC name is 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-piperidin-1-ylpropan-2-ol.
Molecular Properties
| Compound Name | 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-piperidin-1-ylpropan-2-ol |
|---|---|
| PubChem CID | 159906058 |
| Molecular Formula | C104H129Br4N9O11 |
| Molecular Weight | 2000.84 g/mol |
| Exact Mass | 1995.65 |
| IUPAC Name | 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-piperidin-1-ylpropan-2-ol |
| SMILES | CN1CCN(CC(O)COc2ccc(C3CCCc4c3[nH]c3ccc(Br)cc43)cc2)CC1.COCCN(C)CC(O)COc1ccc(C2CCCc3c2[nH]c2ccc(Br)cc32)cc1.COCCN(CCOC)CC(O)COc1ccc(C2CCCc3c2[nH]c2ccc(Br)cc32)cc1.OC(COc1ccc(C2CCCc3c2[nH]c2ccc(Br)cc32)cc1)CN1CCCCC1 |
| InChI | InChI=1S/C27H35BrN2O4.C26H32BrN3O2.C26H31BrN2O2.C25H31BrN2O3/c1-32-14-12-30(13-15-33-2)17-21(31)18-34-22-9-6-19(7-10-22)23-4-3-5-24-25-16-20(28)8-11-26(25)29-27(23)24;1-29-11-13-30(14-12-29)16-20(31)17-32-21-8-5-18(6-9-21)22-3-2-4-23-24-15-19(27)7-10-25(24)28-26(22)23;27-19-9-12-25-24(15-19)23-6-4-5-22(26(23)28-25)18-7-10-21(11-8-18)31-17-20(30)16-29-13-2-1-3-14-29;1-28(12-13-30-2)15-19(29)16-31-20-9-6-17(7-10-20)21-4-3-5-22-23-14-18(26)8-11-24(23)27-25(21)22/h6-11,16,21,23,29,31H,3-5,12-15,17-18H2,1-2H3;5-10,15,20,22,28,31H,2-4,11-14,16-17H2,1H3;7-12,15,20,22,28,30H,1-6,13-14,16-17H2;6-11,14,19,21,27,29H,3-5,12-13,15-16H2,1-2H3 |
| InChIKey | NWOWEUOMOOZOMQ-UHFFFAOYSA-N |
| XLogP | 19.46 |
| TPSA | 224.89 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 128 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2000.84 |
| LogP ≤ 5 | 19.46 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-piperidin-1-ylpropan-2-ol (CID 159906058) is 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-piperidin-1-ylpropan-2-ol is CN1CCN(CC(O)COc2ccc(C3CCCc4c3[nH]c3ccc(Br)cc43)cc2)CC1.COCCN(C)CC(O)COc1ccc(C2CCCc3c2[nH]c2ccc(Br)cc32)cc1.COCCN(CCOC)CC(O)COc1ccc(C2CCCc3c2[nH]c2ccc(Br)cc32)cc1.OC(COc1ccc(C2CCCc3c2[nH]c2ccc(Br)cc32)cc1)CN1CCCCC1.
What is the InChIKey of 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is NWOWEUOMOOZOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrN2O4.C26H32BrN3O2.C26H31BrN2O2.C25H31BrN2O3/c1-32-14-12-30(13-15-33-2)17-21(31)18-34-22-9-6-19(7-10-22)23-4-3-5-24-25-16-20(28)8-11-26(25)29-27(23)24;1-29-11-13-30(14-12-29)16-20(31)17-32-21-8-5-18(6-9-21)22-3-2-4-23-24-15-19(27)7-10-25(24)28-26(22)23;27-19-9-12-25-24(15-19)23-6-4-5-22(26(23)28-25)18-7-10-21(11-8-18)31-17-20(30)16-29-13-2-1-3-14-29;1-28(12-13-30-2)15-19(29)16-31-20-9-6-17(7-10-20)21-4-3-5-22-23-14-18(26)8-11-24(23)27-25(21)22/h6-11,16,21,23,29,31H,3-5,12-15,17-18H2,1-2H3;5-10,15,20,22,28,31H,2-4,11-14,16-17H2,1H3;7-12,15,20,22,28,30H,1-6,13-14,16-17H2;6-11,14,19,21,27,29H,3-5,12-13,15-16H2,1-2H3.
What are the key properties of 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-piperidin-1-ylpropan-2-ol?
1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 2000.84 g/mol, XLogP of 19.46, 33 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-methoxyethyl)amino]-3-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-[2-methoxyethyl(methyl)amino]propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;1-[4-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 159906058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159906058 — identifiers, structure, computed properties (public domain)
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