2-cyanobenzoic acid;2-cyano-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;5-methoxy-7-methyl-4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-1H-indole

C52H56F6N8O6 — CID 171840144

IUPAC2-cyanobenzoic acid;2-cyano-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;5-methoxy-7-methyl-4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-1H-indole
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CCC(F)(F)F)CC1.COc1cc(C)c2[nH]ccc2c1CN1CCN(CCC(F)(F)F)CC1c1ccc(C(=O)O)c(C#N)c1.N#Cc1ccccc1C(=O)O
InChIInChI=1S/C26H27F3N4O3.C18H24F3N3O.C8H5NO2/c1-16-11-23(36-2)21(20-5-7-31-24(16)20)14-33-10-9-32(8-6-26(27,28)29)15-22(33)17-3-4-19(25(34)35)18(12-17)13-30;1-13-11-16(25-2)15(14-3-5-22-17(13)14)12-24-9-7-23(8-10-24)6-4-18(19,20)21;9-5-6-3-1-2-4-7(6)8(10)11/h3-5,7,11-12,22,31H,6,8-10,14-15H2,1-2H3,(H,34,35);3,5,11,22H,4,6-10,12H2,1-2H3;1-4H,(H,10,11)
InChIKeyLNSCLQGKIODULR-UHFFFAOYSA-N
MW1003.06 g/mol
LogP9.68
Rot. Bonds13

About 2-cyanobenzoic acid;2-cyano-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;5-methoxy-7-methyl-4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-1H-indole

2-cyanobenzoic acid;2-cyano-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;5-methoxy-7-methyl-4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-1H-indole (PubChem CID 171840144) has the molecular formula C52H56F6N8O6 and a molecular weight of 1003.06 g/mol. Its IUPAC name is 2-cyanobenzoic acid;2-cyano-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;5-methoxy-7-methyl-4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name2-cyanobenzoic acid;2-cyano-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;5-methoxy-7-methyl-4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-1H-indole
PubChem CID171840144
Molecular FormulaC52H56F6N8O6
Molecular Weight1003.06 g/mol
Exact Mass1002.42
IUPAC Name2-cyanobenzoic acid;2-cyano-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;5-methoxy-7-methyl-4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-1H-indole
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CCC(F)(F)F)CC1.COc1cc(C)c2[nH]ccc2c1CN1CCN(CCC(F)(F)F)CC1c1ccc(C(=O)O)c(C#N)c1.N#Cc1ccccc1C(=O)O
InChIInChI=1S/C26H27F3N4O3.C18H24F3N3O.C8H5NO2/c1-16-11-23(36-2)21(20-5-7-31-24(16)20)14-33-10-9-32(8-6-26(27,28)29)15-22(33)17-3-4-19(25(34)35)18(12-17)13-30;1-13-11-16(25-2)15(14-3-5-22-17(13)14)12-24-9-7-23(8-10-24)6-4-18(19,20)21;9-5-6-3-1-2-4-7(6)8(10)11/h3-5,7,11-12,22,31H,6,8-10,14-15H2,1-2H3,(H,34,35);3,5,11,22H,4,6-10,12H2,1-2H3;1-4H,(H,10,11)
InChIKeyLNSCLQGKIODULR-UHFFFAOYSA-N
XLogP9.68
TPSA185.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.06
LogP ≤ 59.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-cyanobenzoic acid;2-cyano-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;5-methoxy-7-methyl-4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyanobenzoic acid;2-cyano-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;5-methoxy-7-methyl-4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-1H-indole?
The IUPAC name of 2-cyanobenzoic acid;2-cyano-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;5-methoxy-7-methyl-4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-1H-indole (CID 171840144) is 2-cyanobenzoic acid;2-cyano-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;5-methoxy-7-methyl-4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 2-cyanobenzoic acid;2-cyano-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;5-methoxy-7-methyl-4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-1H-indole?
The canonical SMILES for 2-cyanobenzoic acid;2-cyano-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;5-methoxy-7-methyl-4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-1H-indole is COc1cc(C)c2[nH]ccc2c1CN1CCN(CCC(F)(F)F)CC1.COc1cc(C)c2[nH]ccc2c1CN1CCN(CCC(F)(F)F)CC1c1ccc(C(=O)O)c(C#N)c1.N#Cc1ccccc1C(=O)O.
What is the InChIKey of 2-cyanobenzoic acid;2-cyano-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;5-methoxy-7-methyl-4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-1H-indole?
The InChIKey is LNSCLQGKIODULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3.C18H24F3N3O.C8H5NO2/c1-16-11-23(36-2)21(20-5-7-31-24(16)20)14-33-10-9-32(8-6-26(27,28)29)15-22(33)17-3-4-19(25(34)35)18(12-17)13-30;1-13-11-16(25-2)15(14-3-5-22-17(13)14)12-24-9-7-23(8-10-24)6-4-18(19,20)21;9-5-6-3-1-2-4-7(6)8(10)11/h3-5,7,11-12,22,31H,6,8-10,14-15H2,1-2H3,(H,34,35);3,5,11,22H,4,6-10,12H2,1-2H3;1-4H,(H,10,11).
What are the key properties of 2-cyanobenzoic acid;2-cyano-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;5-methoxy-7-methyl-4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-1H-indole?
2-cyanobenzoic acid;2-cyano-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;5-methoxy-7-methyl-4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-1H-indole has a molecular weight of 1003.06 g/mol, XLogP of 9.68, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanobenzoic acid;2-cyano-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;5-methoxy-7-methyl-4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 171840144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).