3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one

C79H113N15O4S — CID 157230105

IUPAC3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one
SMILESCCCN1CCN(c2n[nH]c(C(=O)CC(CCC(C)C)Cc3c[nH]c4ccccc34)n2)CC1.CCCN1CCN(c2ncc(C(=O)CC(CCC(C)C)Cc3c[nH]c4ccccc34)o2)CC1.CCCN1CCN(c2nnc(C(=O)CC(CCC(C)C)Cc3c[nH]c4ccccc34)s2)CC1
InChIInChI=1S/C27H38N4O2.C26H38N6O.C26H37N5OS/c1-4-11-30-12-14-31(15-13-30)27-29-19-26(33-27)25(32)17-21(10-9-20(2)3)16-22-18-28-24-8-6-5-7-23(22)24;1-4-11-31-12-14-32(15-13-31)26-28-25(29-30-26)24(33)17-20(10-9-19(2)3)16-21-18-27-23-8-6-5-7-22(21)23;1-4-11-30-12-14-31(15-13-30)26-29-28-25(33-26)24(32)17-20(10-9-19(2)3)16-21-18-27-23-8-6-5-7-22(21)23/h5-8,18-21,28H,4,9-17H2,1-3H3;5-8,18-20,27H,4,9-17H2,1-3H3,(H,28,29,30);5-8,18-20,27H,4,9-17H2,1-3H3
InChIKeyATZRMPDZPQWINQ-UHFFFAOYSA-N
MW1368.94 g/mol
LogP15.66
Rot. Bonds33

About 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one

3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one (PubChem CID 157230105) has the molecular formula C79H113N15O4S and a molecular weight of 1368.94 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one
PubChem CID157230105
Molecular FormulaC79H113N15O4S
Molecular Weight1368.94 g/mol
Exact Mass1367.88
IUPAC Name3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one
SMILESCCCN1CCN(c2n[nH]c(C(=O)CC(CCC(C)C)Cc3c[nH]c4ccccc34)n2)CC1.CCCN1CCN(c2ncc(C(=O)CC(CCC(C)C)Cc3c[nH]c4ccccc34)o2)CC1.CCCN1CCN(c2nnc(C(=O)CC(CCC(C)C)Cc3c[nH]c4ccccc34)s2)CC1
InChIInChI=1S/C27H38N4O2.C26H38N6O.C26H37N5OS/c1-4-11-30-12-14-31(15-13-30)27-29-19-26(33-27)25(32)17-21(10-9-20(2)3)16-22-18-28-24-8-6-5-7-23(22)24;1-4-11-31-12-14-32(15-13-31)26-28-25(29-30-26)24(33)17-20(10-9-19(2)3)16-21-18-27-23-8-6-5-7-22(21)23;1-4-11-30-12-14-31(15-13-30)26-29-28-25(33-26)24(32)17-20(10-9-19(2)3)16-21-18-27-23-8-6-5-7-22(21)23/h5-8,18-21,28H,4,9-17H2,1-3H3;5-8,18-20,27H,4,9-17H2,1-3H3,(H,28,29,30);5-8,18-20,27H,4,9-17H2,1-3H3
InChIKeyATZRMPDZPQWINQ-UHFFFAOYSA-N
XLogP15.66
TPSA211.40 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001368.94
LogP ≤ 515.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-(1H-indol-3-ylmethyl)-1-[5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]hexan-1-one
CID 158667669
3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one
CID 157230108
1-[5-(4-tert-butylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1H-indol-3-yl)-3-methylbutan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-(4-propan-2-ylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one
CID 160688383
5-(4-ethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3,4-thiadiazole-2-carboxamide;N-[1-(1H-indol-3-yl)hexan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one
CID 159538877
1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one
CID 159800652
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
CID 158616966
1-[2-(4-ethylpiperazin-1-yl)-1,3-oxazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 157464633
3-(1H-indol-3-ylmethyl)-1-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one
CID 158319378
4-(1H-indol-3-yl)-3-methyl-1-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-1,2,4-triazole-5-carboxamide;N-[1-(1H-indol-3-yl)propan-2-yl]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-oxazole-5-carboxamide
CID 157392059
3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one
CID 158616968
3-(1H-indol-3-ylmethyl)-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one
CID 161477706
1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
CID 157050170

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one (CID 157230105) is 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one is CCCN1CCN(c2n[nH]c(C(=O)CC(CCC(C)C)Cc3c[nH]c4ccccc34)n2)CC1.CCCN1CCN(c2ncc(C(=O)CC(CCC(C)C)Cc3c[nH]c4ccccc34)o2)CC1.CCCN1CCN(c2nnc(C(=O)CC(CCC(C)C)Cc3c[nH]c4ccccc34)s2)CC1.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one?
The InChIKey is ATZRMPDZPQWINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2.C26H38N6O.C26H37N5OS/c1-4-11-30-12-14-31(15-13-30)27-29-19-26(33-27)25(32)17-21(10-9-20(2)3)16-22-18-28-24-8-6-5-7-23(22)24;1-4-11-31-12-14-32(15-13-31)26-28-25(29-30-26)24(33)17-20(10-9-19(2)3)16-21-18-27-23-8-6-5-7-22(21)23;1-4-11-30-12-14-31(15-13-30)26-29-28-25(33-26)24(32)17-20(10-9-19(2)3)16-21-18-27-23-8-6-5-7-22(21)23/h5-8,18-21,28H,4,9-17H2,1-3H3;5-8,18-20,27H,4,9-17H2,1-3H3,(H,28,29,30);5-8,18-20,27H,4,9-17H2,1-3H3.
What are the key properties of 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one?
3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one has a molecular weight of 1368.94 g/mol, XLogP of 15.66, 33 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one is sourced from PubChem (CID 157230105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).