2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]azepan-1-yl]ethanone;(4-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]methanone;3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one

C106H120ClFN16O5 — CID 158041826

IUPAC2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]azepan-1-yl]ethanone;(4-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]methanone;3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCCC(CN2CCc3cc(-c4cn[nH]c4)ccc32)CC1.O=C(CCc1ccccc1)N1CCCC(CN2CCc3cc(-c4cn[nH]c4)ccc32)CC1.O=C(Cc1cccc(Cl)c1)N1CCCC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CC1.O=C(c1ccc(F)cc1)N1CCCC(CN2CCc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C28H34N4O2.C27H32N4O.C26H27ClN4O.C25H27FN4O/c1-34-27-7-3-2-6-22(27)9-11-28(33)31-14-4-5-21(12-15-31)20-32-16-13-24-17-23(8-10-26(24)32)25-18-29-30-19-25;32-27(11-8-21-5-2-1-3-6-21)30-14-4-7-22(12-15-30)20-31-16-13-24-17-23(9-10-26(24)31)25-18-28-29-19-25;27-24-5-1-3-20(13-24)14-26(32)30-10-2-4-19(8-11-30)18-31-12-9-22-15-21(6-7-25(22)31)23-16-28-29-17-23;26-23-6-3-19(4-7-23)25(31)29-11-1-2-18(9-12-29)17-30-13-10-21-14-20(5-8-24(21)30)22-15-27-28-16-22/h2-3,6-8,10,17-19,21H,4-5,9,11-16,20H2,1H3,(H,29,30);1-3,5-6,9-10,17-19,22H,4,7-8,11-16,20H2,(H,28,29);1,3,5-7,9,12-13,15-17,19H,2,4,8,10-11,14,18H2,(H,28,29);3-8,14-16,18H,1-2,9-13,17H2,(H,27,28)
InChIKeyFILCZQVAVGIAAI-UHFFFAOYSA-N
MW1752.68 g/mol
LogP19.49
Rot. Bonds22

About 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]azepan-1-yl]ethanone;(4-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]methanone;3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one

2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]azepan-1-yl]ethanone;(4-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]methanone;3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one (PubChem CID 158041826) has the molecular formula C106H120ClFN16O5 and a molecular weight of 1752.68 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]azepan-1-yl]ethanone;(4-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]methanone;3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]azepan-1-yl]ethanone;(4-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]methanone;3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one
PubChem CID158041826
Molecular FormulaC106H120ClFN16O5
Molecular Weight1752.68 g/mol
Exact Mass1750.93
IUPAC Name2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]azepan-1-yl]ethanone;(4-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]methanone;3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCCC(CN2CCc3cc(-c4cn[nH]c4)ccc32)CC1.O=C(CCc1ccccc1)N1CCCC(CN2CCc3cc(-c4cn[nH]c4)ccc32)CC1.O=C(Cc1cccc(Cl)c1)N1CCCC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CC1.O=C(c1ccc(F)cc1)N1CCCC(CN2CCc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C28H34N4O2.C27H32N4O.C26H27ClN4O.C25H27FN4O/c1-34-27-7-3-2-6-22(27)9-11-28(33)31-14-4-5-21(12-15-31)20-32-16-13-24-17-23(8-10-26(24)32)25-18-29-30-19-25;32-27(11-8-21-5-2-1-3-6-21)30-14-4-7-22(12-15-30)20-31-16-13-24-17-23(9-10-26(24)31)25-18-28-29-19-25;27-24-5-1-3-20(13-24)14-26(32)30-10-2-4-19(8-11-30)18-31-12-9-22-15-21(6-7-25(22)31)23-16-28-29-17-23;26-23-6-3-19(4-7-23)25(31)29-11-1-2-18(9-12-29)17-30-13-10-21-14-20(5-8-24(21)30)22-15-27-28-16-22/h2-3,6-8,10,17-19,21H,4-5,9,11-16,20H2,1H3,(H,29,30);1-3,5-6,9-10,17-19,22H,4,7-8,11-16,20H2,(H,28,29);1,3,5-7,9,12-13,15-17,19H,2,4,8,10-11,14,18H2,(H,28,29);3-8,14-16,18H,1-2,9-13,17H2,(H,27,28)
InChIKeyFILCZQVAVGIAAI-UHFFFAOYSA-N
XLogP19.49
TPSA219.84 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001752.68
LogP ≤ 519.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]azepan-1-yl]ethanone;(4-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]methanone;3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]azepan-1-yl]ethanone;(4-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]methanone;3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one?
The IUPAC name of 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]azepan-1-yl]ethanone;(4-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]methanone;3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one (CID 158041826) is 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]azepan-1-yl]ethanone;(4-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]methanone;3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]azepan-1-yl]ethanone;(4-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]methanone;3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one?
The canonical SMILES for 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]azepan-1-yl]ethanone;(4-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]methanone;3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one is COc1ccccc1CCC(=O)N1CCCC(CN2CCc3cc(-c4cn[nH]c4)ccc32)CC1.O=C(CCc1ccccc1)N1CCCC(CN2CCc3cc(-c4cn[nH]c4)ccc32)CC1.O=C(Cc1cccc(Cl)c1)N1CCCC(Cn2ccc3cc(-c4cn[nH]c4)ccc32)CC1.O=C(c1ccc(F)cc1)N1CCCC(CN2CCc3cc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]azepan-1-yl]ethanone;(4-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]methanone;3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one?
The InChIKey is FILCZQVAVGIAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2.C27H32N4O.C26H27ClN4O.C25H27FN4O/c1-34-27-7-3-2-6-22(27)9-11-28(33)31-14-4-5-21(12-15-31)20-32-16-13-24-17-23(8-10-26(24)32)25-18-29-30-19-25;32-27(11-8-21-5-2-1-3-6-21)30-14-4-7-22(12-15-30)20-31-16-13-24-17-23(9-10-26(24)31)25-18-28-29-19-25;27-24-5-1-3-20(13-24)14-26(32)30-10-2-4-19(8-11-30)18-31-12-9-22-15-21(6-7-25(22)31)23-16-28-29-17-23;26-23-6-3-19(4-7-23)25(31)29-11-1-2-18(9-12-29)17-30-13-10-21-14-20(5-8-24(21)30)22-15-27-28-16-22/h2-3,6-8,10,17-19,21H,4-5,9,11-16,20H2,1H3,(H,29,30);1-3,5-6,9-10,17-19,22H,4,7-8,11-16,20H2,(H,28,29);1,3,5-7,9,12-13,15-17,19H,2,4,8,10-11,14,18H2,(H,28,29);3-8,14-16,18H,1-2,9-13,17H2,(H,27,28).
What are the key properties of 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]azepan-1-yl]ethanone;(4-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]methanone;3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one?
2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]azepan-1-yl]ethanone;(4-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]methanone;3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one has a molecular weight of 1752.68 g/mol, XLogP of 19.49, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]azepan-1-yl]ethanone;(4-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]methanone;3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]azepan-1-yl]propan-1-one is sourced from PubChem (CID 158041826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).