(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C30H35Cl2N3O — CID 142173273

About (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 142173273) has the molecular formula C30H35Cl2N3O and a molecular weight of 524.54 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 142173273
• Molecular Formula: C30H35Cl2N3O
• Molecular Weight: 524.54 g/mol
• Exact Mass: 523.22
• IUPAC Name: (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C[C@H]1CN(CCC2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC[C@@H]1c1c[nH]c2ccccc12
• InChI: InChI=1S/C30H35Cl2N3O/c1-21-20-34(15-13-24(21)26-19-33-29-5-3-2-4-25(26)29)14-10-22-11-16-35(17-12-22)30(36)9-7-23-6-8-27(31)28(32)18-23/h2-9,18-19,21-22,24,33H,10-17,20H2,1H3/b9-7+/t21-,24-/m0/s1
• InChIKey: ZJAFNJRVKSVBEQ-MINALVLVSA-N
• XLogP: 7.24
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 142173273) is (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is C[C@H]1CN(CCC2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC[C@@H]1c1c[nH]c2ccccc12.

What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is ZJAFNJRVKSVBEQ-MINALVLVSA-N. The full InChI is InChI=1S/C30H35Cl2N3O/c1-21-20-34(15-13-24(21)26-19-33-29-5-3-2-4-25(26)29)14-10-22-11-16-35(17-12-22)30(36)9-7-23-6-8-27(31)28(32)18-23/h2-9,18-19,21-22,24,33H,10-17,20H2,1H3/b9-7+/t21-,24-/m0/s1.

What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 524.54 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142173273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).