1-butan-2-yloxy-3-[3-(1-butyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea;1-butoxy-3-[3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea

C53H66N8O4 — CID 157053477

About 1-butan-2-yloxy-3-[3-(1-butyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea;1-butoxy-3-[3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea

1-butan-2-yloxy-3-[3-(1-butyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea;1-butoxy-3-[3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea (PubChem CID 157053477) has the molecular formula C53H66N8O4 and a molecular weight of 879.16 g/mol. Its IUPAC name is 1-butan-2-yloxy-3-[3-(1-butyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea;1-butoxy-3-[3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea.

Molecular Properties

• Compound Name: 1-butan-2-yloxy-3-[3-(1-butyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea;1-butoxy-3-[3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea
• PubChem CID: 157053477
• Molecular Formula: C53H66N8O4
• Molecular Weight: 879.16 g/mol
• Exact Mass: 878.52
• IUPAC Name: 1-butan-2-yloxy-3-[3-(1-butyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea;1-butoxy-3-[3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea
• SMILES: CCCCN1C=CC(c2c[nH]c3ccc(NC(=O)N(OC(C)CC)c4ccccc4)cc23)CC1.CCCCON(C(=O)Nc1ccc2[nH]cc(C3C=CN(C)CC3)c2c1)c1ccccc1
• InChI: InChI=1S/C28H36N4O2.C25H30N4O2/c1-4-6-16-31-17-14-22(15-18-31)26-20-29-27-13-12-23(19-25(26)27)30-28(33)32(34-21(3)5-2)24-10-8-7-9-11-24;1-3-4-16-31-29(21-8-6-5-7-9-21)25(30)27-20-10-11-24-22(17-20)23(18-26-24)19-12-14-28(2)15-13-19/h7-14,17,19-22,29H,4-6,15-16,18H2,1-3H3,(H,30,33);5-12,14,17-19,26H,3-4,13,15-16H2,1-2H3,(H,27,30)
• InChIKey: AAMBNRXUXRRWLV-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 121.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.16
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-3-[3-(1-butyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea;1-butoxy-3-[3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea?

The IUPAC name of 1-butan-2-yloxy-3-[3-(1-butyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea;1-butoxy-3-[3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea (CID 157053477) is 1-butan-2-yloxy-3-[3-(1-butyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea;1-butoxy-3-[3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea.

What is the SMILES notation for 1-butan-2-yloxy-3-[3-(1-butyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea;1-butoxy-3-[3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea?

The canonical SMILES for 1-butan-2-yloxy-3-[3-(1-butyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea;1-butoxy-3-[3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea is CCCCN1C=CC(c2c[nH]c3ccc(NC(=O)N(OC(C)CC)c4ccccc4)cc23)CC1.CCCCON(C(=O)Nc1ccc2[nH]cc(C3C=CN(C)CC3)c2c1)c1ccccc1.

What is the InChIKey of 1-butan-2-yloxy-3-[3-(1-butyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea;1-butoxy-3-[3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea?

The InChIKey is AAMBNRXUXRRWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2.C25H30N4O2/c1-4-6-16-31-17-14-22(15-18-31)26-20-29-27-13-12-23(19-25(26)27)30-28(33)32(34-21(3)5-2)24-10-8-7-9-11-24;1-3-4-16-31-29(21-8-6-5-7-9-21)25(30)27-20-10-11-24-22(17-20)23(18-26-24)19-12-14-28(2)15-13-19/h7-14,17,19-22,29H,4-6,15-16,18H2,1-3H3,(H,30,33);5-12,14,17-19,26H,3-4,13,15-16H2,1-2H3,(H,27,30).

What are the key properties of 1-butan-2-yloxy-3-[3-(1-butyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea;1-butoxy-3-[3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea?

1-butan-2-yloxy-3-[3-(1-butyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea;1-butoxy-3-[3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea has a molecular weight of 879.16 g/mol, XLogP of 12.91, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yloxy-3-[3-(1-butyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea;1-butoxy-3-[3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenylurea is sourced from PubChem (CID 157053477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).