1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindole;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-piperidin-1-ylethanone;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-pyrrolidin-1-ylethanone

C87H112N20O5 — CID 162140875

About 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindole;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-piperidin-1-ylethanone;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-pyrrolidin-1-ylethanone

1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindole;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-piperidin-1-ylethanone;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 162140875) has the molecular formula C87H112N20O5 and a molecular weight of 1517.99 g/mol. Its IUPAC name is 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindole;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-piperidin-1-ylethanone;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindole;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-piperidin-1-ylethanone;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-pyrrolidin-1-ylethanone
• PubChem CID: 162140875
• Molecular Formula: C87H112N20O5
• Molecular Weight: 1517.99 g/mol
• Exact Mass: 1516.91
• IUPAC Name: 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindole;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-piperidin-1-ylethanone;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-pyrrolidin-1-ylethanone
• SMILES: CC(=O)N1CCN(c2cccc(Cn3c(C(=O)O)cc4cc(C)cc(C(C)C)c43)n2)CC1.CC(C)c1cn(CC(=O)N2CCCC2)c2ccc(-c3ncn(C)n3)cc12.CC(C)c1cn(CC(=O)N2CCCCC2)c2ccc(-c3ncn(C)n3)cc12.CC(C)c1cn(CCN2CCN(C)CC2)c2ccc(-c3ncn(C)n3)cc12
• InChI: InChI=1S/C25H30N4O3.C21H30N6.C21H27N5O.C20H25N5O/c1-16(2)21-13-17(3)12-19-14-22(25(31)32)29(24(19)21)15-20-6-5-7-23(26-20)28-10-8-27(9-11-28)18(4)30;1-16(2)19-14-27(12-11-26-9-7-24(3)8-10-26)20-6-5-17(13-18(19)20)21-22-15-25(4)23-21;1-15(2)18-12-26(13-20(27)25-9-5-4-6-10-25)19-8-7-16(11-17(18)19)21-22-14-24(3)23-21;1-14(2)17-11-25(12-19(26)24-8-4-5-9-24)18-7-6-15(10-16(17)18)20-21-13-23(3)22-20/h5-7,12-14,16H,8-11,15H2,1-4H3,(H,31,32);5-6,13-16H,7-12H2,1-4H3;7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3;6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3
• InChIKey: ZJXHBQNTKXTBJR-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 232.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1517.99
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindole;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-piperidin-1-ylethanone;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindole;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-piperidin-1-ylethanone;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-pyrrolidin-1-ylethanone (CID 162140875) is 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindole;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-piperidin-1-ylethanone;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindole;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-piperidin-1-ylethanone;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindole;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-piperidin-1-ylethanone;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-pyrrolidin-1-ylethanone is CC(=O)N1CCN(c2cccc(Cn3c(C(=O)O)cc4cc(C)cc(C(C)C)c43)n2)CC1.CC(C)c1cn(CC(=O)N2CCCC2)c2ccc(-c3ncn(C)n3)cc12.CC(C)c1cn(CC(=O)N2CCCCC2)c2ccc(-c3ncn(C)n3)cc12.CC(C)c1cn(CCN2CCN(C)CC2)c2ccc(-c3ncn(C)n3)cc12.

What is the InChIKey of 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindole;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-piperidin-1-ylethanone;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-pyrrolidin-1-ylethanone?

The InChIKey is ZJXHBQNTKXTBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3.C21H30N6.C21H27N5O.C20H25N5O/c1-16(2)21-13-17(3)12-19-14-22(25(31)32)29(24(19)21)15-20-6-5-7-23(26-20)28-10-8-27(9-11-28)18(4)30;1-16(2)19-14-27(12-11-26-9-7-24(3)8-10-26)20-6-5-17(13-18(19)20)21-22-15-25(4)23-21;1-15(2)18-12-26(13-20(27)25-9-5-4-6-10-25)19-8-7-16(11-17(18)19)21-22-14-24(3)23-21;1-14(2)17-11-25(12-19(26)24-8-4-5-9-24)18-7-6-15(10-16(17)18)20-21-13-23(3)22-20/h5-7,12-14,16H,8-11,15H2,1-4H3,(H,31,32);5-6,13-16H,7-12H2,1-4H3;7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3;6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3.

What are the key properties of 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindole;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-piperidin-1-ylethanone;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-pyrrolidin-1-ylethanone?

1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindole;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-piperidin-1-ylethanone;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 1517.99 g/mol, XLogP of 13.45, 18 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindole;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-piperidin-1-ylethanone;2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 162140875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).