1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)butan-1-one;methanamine

C31H37ClN4O — CID 142243444

About 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)butan-1-one;methanamine

1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)butan-1-one;methanamine (PubChem CID 142243444) has the molecular formula C31H37ClN4O and a molecular weight of 517.12 g/mol. Its IUPAC name is 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)butan-1-one;methanamine.

Molecular Properties

• Compound Name: 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)butan-1-one;methanamine
• PubChem CID: 142243444
• Molecular Formula: C31H37ClN4O
• Molecular Weight: 517.12 g/mol
• Exact Mass: 516.27
• IUPAC Name: 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)butan-1-one;methanamine
• SMILES: CC(c1c[nH]c2ccccc12)C(NCCCc1ccccc1)C(=O)N1CCCc2cc(Cl)ccc21.CN
• InChI: InChI=1S/C30H32ClN3O.CH5N/c1-21(26-20-33-27-14-6-5-13-25(26)27)29(32-17-7-11-22-9-3-2-4-10-22)30(35)34-18-8-12-23-19-24(31)15-16-28(23)34;1-2/h2-6,9-10,13-16,19-21,29,32-33H,7-8,11-12,17-18H2,1H3;2H2,1H3
• InChIKey: XJROGKGXRCHNLY-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 74.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.12
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)butan-1-one;methanamine?

The IUPAC name of 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)butan-1-one;methanamine (CID 142243444) is 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)butan-1-one;methanamine.

What is the SMILES notation for 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)butan-1-one;methanamine?

The canonical SMILES for 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)butan-1-one;methanamine is CC(c1c[nH]c2ccccc12)C(NCCCc1ccccc1)C(=O)N1CCCc2cc(Cl)ccc21.CN.

What is the InChIKey of 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)butan-1-one;methanamine?

The InChIKey is XJROGKGXRCHNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O.CH5N/c1-21(26-20-33-27-14-6-5-13-25(26)27)29(32-17-7-11-22-9-3-2-4-10-22)30(35)34-18-8-12-23-19-24(31)15-16-28(23)34;1-2/h2-6,9-10,13-16,19-21,29,32-33H,7-8,11-12,17-18H2,1H3;2H2,1H3.

What are the key properties of 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)butan-1-one;methanamine?

1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)butan-1-one;methanamine has a molecular weight of 517.12 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)butan-1-one;methanamine is sourced from PubChem (CID 142243444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).