2-butoxy-N-[1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]acetamide

C29H37ClN4O3 — CID 142243427

About 2-butoxy-N-[1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]acetamide

2-butoxy-N-[1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]acetamide (PubChem CID 142243427) has the molecular formula C29H37ClN4O3 and a molecular weight of 525.09 g/mol. Its IUPAC name is 2-butoxy-N-[1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-butoxy-N-[1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]acetamide
• PubChem CID: 142243427
• Molecular Formula: C29H37ClN4O3
• Molecular Weight: 525.09 g/mol
• Exact Mass: 524.26
• IUPAC Name: 2-butoxy-N-[1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]acetamide
• SMILES: CCCCOCC(=O)NC(C(=O)N1C[C@@H](CNC)Cc2cc(Cl)ccc21)C(C)c1c[nH]c2ccccc12
• InChI: InChI=1S/C29H37ClN4O3/c1-4-5-12-37-18-27(35)33-28(19(2)24-16-32-25-9-7-6-8-23(24)25)29(36)34-17-20(15-31-3)13-21-14-22(30)10-11-26(21)34/h6-11,14,16,19-20,28,31-32H,4-5,12-13,15,17-18H2,1-3H3,(H,33,35)/t19?,20-,28?/m1/s1
• InChIKey: KGNVGPKEMDVVFX-VDIKJOOYSA-N
• XLogP: 4.65
• TPSA: 86.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.09
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]acetamide?

The IUPAC name of 2-butoxy-N-[1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]acetamide (CID 142243427) is 2-butoxy-N-[1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for 2-butoxy-N-[1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]acetamide?

The canonical SMILES for 2-butoxy-N-[1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]acetamide is CCCCOCC(=O)NC(C(=O)N1C[C@@H](CNC)Cc2cc(Cl)ccc21)C(C)c1c[nH]c2ccccc12.

What is the InChIKey of 2-butoxy-N-[1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]acetamide?

The InChIKey is KGNVGPKEMDVVFX-VDIKJOOYSA-N. The full InChI is InChI=1S/C29H37ClN4O3/c1-4-5-12-37-18-27(35)33-28(19(2)24-16-32-25-9-7-6-8-23(24)25)29(36)34-17-20(15-31-3)13-21-14-22(30)10-11-26(21)34/h6-11,14,16,19-20,28,31-32H,4-5,12-13,15,17-18H2,1-3H3,(H,33,35)/t19?,20-,28?/m1/s1.

What are the key properties of 2-butoxy-N-[1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]acetamide?

2-butoxy-N-[1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]acetamide has a molecular weight of 525.09 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butoxy-N-[1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 142243427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).