N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide

C28H33Cl2N5O2 — CID 159171557

About N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide

N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide (PubChem CID 159171557) has the molecular formula C28H33Cl2N5O2 and a molecular weight of 542.51 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide
• PubChem CID: 159171557
• Molecular Formula: C28H33Cl2N5O2
• Molecular Weight: 542.51 g/mol
• Exact Mass: 541.20
• IUPAC Name: N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide
• SMILES: O=CNCC(C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
• InChI: InChI=1S/C28H33Cl2N5O2/c29-24-6-5-21(15-25(24)30)33-28(37)35-13-9-20(10-14-35)27(17-31-18-36)34-11-7-19(8-12-34)23-16-32-26-4-2-1-3-22(23)26/h1-6,15-16,18-20,27,32H,7-14,17H2,(H,31,36)(H,33,37)
• InChIKey: KLTDVAAICYYTAA-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 80.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide?

The IUPAC name of N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide (CID 159171557) is N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide.

What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide?

The canonical SMILES for N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide is O=CNCC(C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.

What is the InChIKey of N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide?

The InChIKey is KLTDVAAICYYTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N5O2/c29-24-6-5-21(15-25(24)30)33-28(37)35-13-9-20(10-14-35)27(17-31-18-36)34-11-7-19(8-12-34)23-16-32-26-4-2-1-3-22(23)26/h1-6,15-16,18-20,27,32H,7-14,17H2,(H,31,36)(H,33,37).

What are the key properties of N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide?

N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide has a molecular weight of 542.51 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-4-[2-formamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 159171557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).