(E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]prop-2-en-1-one

C118H153FN16O7 — CID 159115846

About (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]prop-2-en-1-one

(E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 159115846) has the molecular formula C118H153FN16O7 and a molecular weight of 1926.62 g/mol. Its IUPAC name is (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 159115846
• Molecular Formula: C118H153FN16O7
• Molecular Weight: 1926.62 g/mol
• Exact Mass: 1925.21
• IUPAC Name: (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: COc1cccc(CCN2CCN(C(=O)/C=C/c3c(C)n(CCCN(C)C)c4ccccc34)CC2)c1.Cc1c(/C=C/C(=O)N2CCN(CCc3ccc4c(c3)OCO4)CC2)c2ccccc2n1CCCN(C)C.Cc1c(/C=C/C(=O)N2CCN(CCc3cccc(F)c3)CC2)c2ccccc2n1CCCN(C)C.Cc1c(/C=C/C(=O)N2CCN(CCc3ccccc3)CC2)c2ccccc2n1CCCN(C)C
• InChI: InChI=1S/C30H38N4O3.C30H40N4O2.C29H37FN4O.C29H38N4O/c1-23-25(26-7-4-5-8-27(26)34(23)15-6-14-31(2)3)10-12-30(35)33-19-17-32(18-20-33)16-13-24-9-11-28-29(21-24)37-22-36-28;1-24-27(28-11-5-6-12-29(28)34(24)17-8-16-31(2)3)13-14-30(35)33-21-19-32(20-22-33)18-15-25-9-7-10-26(23-25)36-4;1-23-26(27-10-4-5-11-28(27)34(23)16-7-15-31(2)3)12-13-29(35)33-20-18-32(19-21-33)17-14-24-8-6-9-25(30)22-24;1-24-26(27-12-7-8-13-28(27)33(24)18-9-17-30(2)3)14-15-29(34)32-22-20-31(21-23-32)19-16-25-10-5-4-6-11-25/h4-5,7-12,21H,6,13-20,22H2,1-3H3;5-7,9-14,23H,8,15-22H2,1-4H3;4-6,8-13,22H,7,14-21H2,1-3H3;4-8,10-15H,9,16-23H2,1-3H3/b12-10+;14-13+;13-12+;15-14+
• InChIKey: KFBNCCCIRNSFEU-QWKYZPRCSA-N
• XLogP: 17.08
• TPSA: 154.57 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1926.62
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]prop-2-en-1-one (CID 159115846) is (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]prop-2-en-1-one is COc1cccc(CCN2CCN(C(=O)/C=C/c3c(C)n(CCCN(C)C)c4ccccc34)CC2)c1.Cc1c(/C=C/C(=O)N2CCN(CCc3ccc4c(c3)OCO4)CC2)c2ccccc2n1CCCN(C)C.Cc1c(/C=C/C(=O)N2CCN(CCc3cccc(F)c3)CC2)c2ccccc2n1CCCN(C)C.Cc1c(/C=C/C(=O)N2CCN(CCc3ccccc3)CC2)c2ccccc2n1CCCN(C)C.

What is the InChIKey of (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is KFBNCCCIRNSFEU-QWKYZPRCSA-N. The full InChI is InChI=1S/C30H38N4O3.C30H40N4O2.C29H37FN4O.C29H38N4O/c1-23-25(26-7-4-5-8-27(26)34(23)15-6-14-31(2)3)10-12-30(35)33-19-17-32(18-20-33)16-13-24-9-11-28-29(21-24)37-22-36-28;1-24-27(28-11-5-6-12-29(28)34(24)17-8-16-31(2)3)13-14-30(35)33-21-19-32(20-22-33)18-15-25-9-7-10-26(23-25)36-4;1-23-26(27-10-4-5-11-28(27)34(23)16-7-15-31(2)3)12-13-29(35)33-20-18-32(19-21-33)17-14-24-8-6-9-25(30)22-24;1-24-26(27-12-7-8-13-28(27)33(24)18-9-17-30(2)3)14-15-29(34)32-22-20-31(21-23-32)19-16-25-10-5-4-6-11-25/h4-5,7-12,21H,6,13-20,22H2,1-3H3;5-7,9-14,23H,8,15-22H2,1-4H3;4-6,8-13,22H,7,14-21H2,1-3H3;4-8,10-15H,9,16-23H2,1-3H3/b12-10+;14-13+;13-12+;15-14+.

What are the key properties of (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]prop-2-en-1-one?

(E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1926.62 g/mol, XLogP of 17.08, 37 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159115846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).