3-[(6aR,9S,10aR)-5-ethenyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;urea

C76H116N14O3S — CID 159168447

About 3-[(6aR,9S,10aR)-5-ethenyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;urea

3-[(6aR,9S,10aR)-5-ethenyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;urea (PubChem CID 159168447) has the molecular formula C76H116N14O3S and a molecular weight of 1305.93 g/mol. Its IUPAC name is 3-[(6aR,9S,10aR)-5-ethenyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;urea.

Molecular Properties

• Compound Name: 3-[(6aR,9S,10aR)-5-ethenyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;urea
• PubChem CID: 159168447
• Molecular Formula: C76H116N14O3S
• Molecular Weight: 1305.93 g/mol
• Exact Mass: 1304.91
• IUPAC Name: 3-[(6aR,9S,10aR)-5-ethenyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;urea
• SMILES: C=Cc1c2c3c(cccc3n1CCC)[C@H]1C[C@H](NC(=O)N(CC)CC)CN(C)[C@@H]1C2.CCCn1c(CC)c2c3c(cccc31)[C@H]1C[C@H](NC(=O)N(CC)CC)CN(C)[C@@H]1C2.CCCn1c(CC)c2c3c(cccc31)[C@H]1C[C@H](NC(=S)N(CC)CC)CN(C)[C@@H]1C2.NC(N)=O
• InChI: InChI=1S/C25H38N4O.C25H36N4O.C25H38N4S.CH4N2O/c3*1-6-13-29-21(7-2)20-15-23-19(18-11-10-12-22(29)24(18)20)14-17(16-27(23)5)26-25(30)28(8-3)9-4;2-1(3)4/h10-12,17,19,23H,6-9,13-16H2,1-5H3,(H,26,30);7,10-12,17,19,23H,2,6,8-9,13-16H2,1,3-5H3,(H,26,30);10-12,17,19,23H,6-9,13-16H2,1-5H3,(H,26,30);(H4,2,3,4)/t3*17-,19+,23+;/m000./s1
• InChIKey: KLJJVFILQIFUMB-VDFMLGTDSA-N
• XLogP: 12.40
• TPSA: 173.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1305.93
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S,10aR)-5-ethenyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;urea?

The IUPAC name of 3-[(6aR,9S,10aR)-5-ethenyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;urea (CID 159168447) is 3-[(6aR,9S,10aR)-5-ethenyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;urea.

What is the SMILES notation for 3-[(6aR,9S,10aR)-5-ethenyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;urea?

The canonical SMILES for 3-[(6aR,9S,10aR)-5-ethenyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;urea is C=Cc1c2c3c(cccc3n1CCC)[C@H]1C[C@H](NC(=O)N(CC)CC)CN(C)[C@@H]1C2.CCCn1c(CC)c2c3c(cccc31)[C@H]1C[C@H](NC(=O)N(CC)CC)CN(C)[C@@H]1C2.CCCn1c(CC)c2c3c(cccc31)[C@H]1C[C@H](NC(=S)N(CC)CC)CN(C)[C@@H]1C2.NC(N)=O.

What is the InChIKey of 3-[(6aR,9S,10aR)-5-ethenyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;urea?

The InChIKey is KLJJVFILQIFUMB-VDFMLGTDSA-N. The full InChI is InChI=1S/C25H38N4O.C25H36N4O.C25H38N4S.CH4N2O/c3*1-6-13-29-21(7-2)20-15-23-19(18-11-10-12-22(29)24(18)20)14-17(16-27(23)5)26-25(30)28(8-3)9-4;2-1(3)4/h10-12,17,19,23H,6-9,13-16H2,1-5H3,(H,26,30);7,10-12,17,19,23H,2,6,8-9,13-16H2,1,3-5H3,(H,26,30);10-12,17,19,23H,6-9,13-16H2,1-5H3,(H,26,30);(H4,2,3,4)/t3*17-,19+,23+;/m000./s1.

What are the key properties of 3-[(6aR,9S,10aR)-5-ethenyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;urea?

3-[(6aR,9S,10aR)-5-ethenyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;urea has a molecular weight of 1305.93 g/mol, XLogP of 12.40, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6aR,9S,10aR)-5-ethenyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;urea is sourced from PubChem (CID 159168447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).