2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid

C56H60Cl5N7O5S — CID 157146458

About 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid

2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (PubChem CID 157146458) has the molecular formula C56H60Cl5N7O5S and a molecular weight of 1120.47 g/mol. Its IUPAC name is 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
• PubChem CID: 157146458
• Molecular Formula: C56H60Cl5N7O5S
• Molecular Weight: 1120.47 g/mol
• Exact Mass: 1117.28
• IUPAC Name: 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
• SMILES: O=C(O)C(C1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2c[nH]c3cc(Cl)ccc23)CC1.O=C(O)C(C1CCN(C(=S)Nc2cc(Cl)cc(Cl)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
• InChI: InChI=1S/C29H30Cl3N3O3.C27H30Cl2N4O2S/c30-21-3-4-22-23(17-33-26(22)16-21)19-7-13-35(14-8-19)28(29(37)38)20-9-11-34(12-10-20)27(36)6-2-18-1-5-24(31)25(32)15-18;28-19-13-20(29)15-21(14-19)31-27(36)33-11-7-18(8-12-33)25(26(34)35)32-9-5-17(6-10-32)23-16-30-24-4-2-1-3-22(23)24/h1-6,15-17,19-20,28,33H,7-14H2,(H,37,38);1-4,13-18,25,30H,5-12H2,(H,31,36)(H,34,35)/b6-2+
• InChIKey: AKTJFPPSWMCARR-LKZNWTOYSA-N
• XLogP: 12.93
• TPSA: 148.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.47
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (CID 157146458) is 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is O=C(O)C(C1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2c[nH]c3cc(Cl)ccc23)CC1.O=C(O)C(C1CCN(C(=S)Nc2cc(Cl)cc(Cl)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.

What is the InChIKey of 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?

The InChIKey is AKTJFPPSWMCARR-LKZNWTOYSA-N. The full InChI is InChI=1S/C29H30Cl3N3O3.C27H30Cl2N4O2S/c30-21-3-4-22-23(17-33-26(22)16-21)19-7-13-35(14-8-19)28(29(37)38)20-9-11-34(12-10-20)27(36)6-2-18-1-5-24(31)25(32)15-18;28-19-13-20(29)15-21(14-19)31-27(36)33-11-7-18(8-12-33)25(26(34)35)32-9-5-17(6-10-32)23-16-30-24-4-2-1-3-22(23)24/h1-6,15-17,19-20,28,33H,7-14H2,(H,37,38);1-4,13-18,25,30H,5-12H2,(H,31,36)(H,34,35)/b6-2+;.

What are the key properties of 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?

2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid has a molecular weight of 1120.47 g/mol, XLogP of 12.93, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[1-[(3,5-dichlorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 157146458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).