3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide

C31H38Cl3N5O2 — CID 19074829

About 3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide

3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide (PubChem CID 19074829) has the molecular formula C31H38Cl3N5O2 and a molecular weight of 619.04 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide
• PubChem CID: 19074829
• Molecular Formula: C31H38Cl3N5O2
• Molecular Weight: 619.04 g/mol
• Exact Mass: 617.21
• IUPAC Name: 3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide
• SMILES: CN(Cc1cc(Cl)c(Cl)c(Cl)c1)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C31H38Cl3N5O2/c1-37(19-21-15-25(32)30(34)26(33)16-21)31(41)28(17-22-18-35-27-8-4-3-7-24(22)27)36-29(40)20-38-13-9-23(10-14-38)39-11-5-2-6-12-39/h3-4,7-8,15-16,18,23,28,35H,2,5-6,9-14,17,19-20H2,1H3,(H,36,40)
• InChIKey: FQUOCJPNNZMPTE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.04
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide?

The IUPAC name of 3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide (CID 19074829) is 3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide.

What is the SMILES notation for 3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide?

The canonical SMILES for 3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide is CN(Cc1cc(Cl)c(Cl)c(Cl)c1)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1.

What is the InChIKey of 3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide?

The InChIKey is FQUOCJPNNZMPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl3N5O2/c1-37(19-21-15-25(32)30(34)26(33)16-21)31(41)28(17-22-18-35-27-8-4-3-7-24(22)27)36-29(40)20-38-13-9-23(10-14-38)39-11-5-2-6-12-39/h3-4,7-8,15-16,18,23,28,35H,2,5-6,9-14,17,19-20H2,1H3,(H,36,40).

What are the key properties of 3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide?

3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide has a molecular weight of 619.04 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide is sourced from PubChem (CID 19074829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).