About 3-[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;1'-ethyl-2'-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium];2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]ethyl formate;2-[2'-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]spiro[cyclohexane-1,3'-indol-1-ium]-1'-yl]ethyl formate;[4-[7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methanol;pentaiodide
3-[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;1'-ethyl-2'-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium];2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]ethyl formate;2-[2'-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]spiro[cyclohexane-1,3'-indol-1-ium]-1'-yl]ethyl formate;[4-[7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methanol;pentaiodide (PubChem CID 160729030) has the molecular formula C160H175I5N10O11
and a molecular weight of 3048.74 g/mol. Its IUPAC name is 3-[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;1'-ethyl-2'-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium];2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]ethyl formate;2-[2'-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]spiro[cyclohexane-1,3'-indol-1-ium]-1'-yl]ethyl formate;[4-[7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methanol;pentaiodide.
Frequently Asked Questions
What is the IUPAC name of 3-[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;1'-ethyl-2'-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium];2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]ethyl formate;2-[2'-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]spiro[cyclohexane-1,3'-indol-1-ium]-1'-yl]ethyl formate;[4-[7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methanol;pentaiodide?
The IUPAC name of 3-[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;1'-ethyl-2'-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium];2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]ethyl formate;2-[2'-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]spiro[cyclohexane-1,3'-indol-1-ium]-1'-yl]ethyl formate;[4-[7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methanol;pentaiodide (CID 160729030) is 3-[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;1'-ethyl-2'-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium];2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]ethyl formate;2-[2'-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]spiro[cyclohexane-1,3'-indol-1-ium]-1'-yl]ethyl formate;[4-[7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methanol;pentaiodide.
What is the SMILES notation for 3-[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;1'-ethyl-2'-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium];2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]ethyl formate;2-[2'-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]spiro[cyclohexane-1,3'-indol-1-ium]-1'-yl]ethyl formate;[4-[7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methanol;pentaiodide?
The canonical SMILES for 3-[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;1'-ethyl-2'-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium];2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]ethyl formate;2-[2'-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]spiro[cyclohexane-1,3'-indol-1-ium]-1'-yl]ethyl formate;[4-[7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methanol;pentaiodide is CC1(C)C(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(CO)cc2)=[N+](CCOC=O)c2ccc3ccccc3c21.CCN1c2ccc(/C=C/C3=[N+](CC)c4ccc(OC)cc4C34CCCCC4)cc2C2CCCC21.CCN1c2ccc(/C=C/c3oc4ccccc4[n+]3CCC(=O)O)cc2C2CCCC21.C[N+]1=C(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(CO)cc2)C(C)(C)c2ccccc21.O=COCC[N+]1=C(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(CO)cc2)C2(CCCCC2)c2ccccc21.[I-].[I-].[I-].[I-].[I-].
What is the InChIKey of 3-[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;1'-ethyl-2'-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium];2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]ethyl formate;2-[2'-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]spiro[cyclohexane-1,3'-indol-1-ium]-1'-yl]ethyl formate;[4-[7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methanol;pentaiodide?
The InChIKey is KHCQMUJNRIDIOD-UHFFFAOYSA-J. The full InChI is InChI=1S/C37H37N2O3.C36H39N2O3.C31H33N2O.C31H39N2O.C25H26N2O3.5HI/c1-37(2)35(38(20-21-42-24-41)34-18-14-27-6-3-4-7-29(27)36(34)37)19-13-25-12-17-33-31(22-25)30-8-5-9-32(30)39(33)28-15-10-26(23-40)11-16-28;39-24-27-11-15-28(16-12-27)38-32-10-6-7-29(32)30-23-26(13-17-33(30)38)14-18-35-36(19-4-1-5-20-36)31-8-2-3-9-34(31)37(35)21-22-41-25-40;1-31(2)26-8-4-5-9-29(26)32(3)30(31)18-14-21-13-17-28-25(19-21)24-7-6-10-27(24)33(28)23-15-11-22(20-34)12-16-23;1-4-32-27-11-9-10-24(27)25-20-22(12-15-28(25)32)13-17-30-31(18-7-6-8-19-31)26-21-23(34-3)14-16-29(26)33(30)5-2;1-2-26-20-8-5-6-18(20)19-16-17(10-12-21(19)26)11-13-24-27(15-14-25(28)29)22-7-3-4-9-23(22)30-24;;;;;/h3-4,6-7,10-19,22,24,30,32,40H,5,8-9,20-21,23H2,1-2H3;2-3,8-9,11-18,23,25,29,32,39H,1,4-7,10,19-22,24H2;4-5,8-9,11-19,24,27,34H,6-7,10,20H2,1-3H3;12-17,20-21,24,27H,4-11,18-19H2,1-3H3;3-4,7,9-13,16,18,20H,2,5-6,8,14-15H2,1H3;5*1H/q4*+1;;;;;;/p-4.
What are the key properties of 3-[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;1'-ethyl-2'-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium];2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]ethyl formate;2-[2'-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]spiro[cyclohexane-1,3'-indol-1-ium]-1'-yl]ethyl formate;[4-[7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methanol;pentaiodide?
3-[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;1'-ethyl-2'-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium];2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]ethyl formate;2-[2'-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]spiro[cyclohexane-1,3'-indol-1-ium]-1'-yl]ethyl formate;[4-[7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methanol;pentaiodide has a molecular weight of 3048.74 g/mol, XLogP of 18.29, 31 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid;1'-ethyl-2'-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium];2-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]ethyl formate;2-[2'-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]spiro[cyclohexane-1,3'-indol-1-ium]-1'-yl]ethyl formate;[4-[7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]methanol;pentaiodide is sourced from PubChem (CID 160729030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).