tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-propyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;but-3-yn-1-ol;1-chloro-2-iodobenzene;bis(4-(2-chlorophenyl)butanal);4-(2-chlorophenyl)butan-1-ol;4-(2-chlorophenyl)but-3-yn-1-ol;methanamine

C101H115Cl5F6IN5O12 — CID 160671346

About tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-propyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;but-3-yn-1-ol;1-chloro-2-iodobenzene;bis(4-(2-chlorophenyl)butanal);4-(2-chlorophenyl)butan-1-ol;4-(2-chlorophenyl)but-3-yn-1-ol;methanamine

tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-propyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;but-3-yn-1-ol;1-chloro-2-iodobenzene;bis(4-(2-chlorophenyl)butanal);4-(2-chlorophenyl)butan-1-ol;4-(2-chlorophenyl)but-3-yn-1-ol;methanamine (PubChem CID 160671346) has the molecular formula C101H115Cl5F6IN5O12 and a molecular weight of 2009.21 g/mol. Its IUPAC name is tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-propyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;but-3-yn-1-ol;1-chloro-2-iodobenzene;bis(4-(2-chlorophenyl)butanal);4-(2-chlorophenyl)butan-1-ol;4-(2-chlorophenyl)but-3-yn-1-ol;methanamine.

Molecular Properties

• Compound Name: tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-propyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;but-3-yn-1-ol;1-chloro-2-iodobenzene;bis(4-(2-chlorophenyl)butanal);4-(2-chlorophenyl)butan-1-ol;4-(2-chlorophenyl)but-3-yn-1-ol;methanamine
• PubChem CID: 160671346
• Molecular Formula: C101H115Cl5F6IN5O12
• Molecular Weight: 2009.21 g/mol
• Exact Mass: 2005.59
• IUPAC Name: tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-propyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;but-3-yn-1-ol;1-chloro-2-iodobenzene;bis(4-(2-chlorophenyl)butanal);4-(2-chlorophenyl)butan-1-ol;4-(2-chlorophenyl)but-3-yn-1-ol;methanamine
• SMILES: C#CCCO.CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(C=O)ccc21.CCCc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)OC(C)(C)C.CN.Clc1ccccc1I.O=CCCCc1ccccc1Cl.O=CCCCc1ccccc1Cl.OCCC#Cc1ccccc1Cl.OCCCCc1ccccc1Cl
• InChI: InChI=1S/C26H31F3N2O3.C24H25F3N2O4.C10H13ClO.2C10H11ClO.C10H9ClO.C6H4ClI.C4H6O.CH5N/c1-5-7-18-8-13-23-21(16-18)22(19-9-11-20(12-10-19)33-26(27,28)29)17-31(23)15-6-14-30-24(32)34-25(2,3)4;1-23(2,3)33-22(31)28-11-4-12-29-14-20(19-13-16(15-30)5-10-21(19)29)17-6-8-18(9-7-17)32-24(25,26)27;4*11-10-7-2-1-5-9(10)6-3-4-8-12;7-5-3-1-2-4-6(5)8;1-2-3-4-5;1-2/h8-13,16-17H,5-7,14-15H2,1-4H3,(H,30,32);5-10,13-15H,4,11-12H2,1-3H3,(H,28,31);1-2,5,7,12H,3-4,6,8H2;2*1-2,5,7-8H,3-4,6H2;1-2,5,7,12H,4,8H2;1-4H;1,5H,3-4H2;2H2,1H3
• InChIKey: RMYTWCXXBQCKLU-UHFFFAOYSA-N
• XLogP: 25.98
• TPSA: 242.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2009.21
LogP ≤ 5	25.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-propyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;but-3-yn-1-ol;1-chloro-2-iodobenzene;bis(4-(2-chlorophenyl)butanal);4-(2-chlorophenyl)butan-1-ol;4-(2-chlorophenyl)but-3-yn-1-ol;methanamine?

The IUPAC name of tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-propyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;but-3-yn-1-ol;1-chloro-2-iodobenzene;bis(4-(2-chlorophenyl)butanal);4-(2-chlorophenyl)butan-1-ol;4-(2-chlorophenyl)but-3-yn-1-ol;methanamine (CID 160671346) is tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-propyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;but-3-yn-1-ol;1-chloro-2-iodobenzene;bis(4-(2-chlorophenyl)butanal);4-(2-chlorophenyl)butan-1-ol;4-(2-chlorophenyl)but-3-yn-1-ol;methanamine.

What is the SMILES notation for tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-propyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;but-3-yn-1-ol;1-chloro-2-iodobenzene;bis(4-(2-chlorophenyl)butanal);4-(2-chlorophenyl)butan-1-ol;4-(2-chlorophenyl)but-3-yn-1-ol;methanamine?

The canonical SMILES for tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-propyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;but-3-yn-1-ol;1-chloro-2-iodobenzene;bis(4-(2-chlorophenyl)butanal);4-(2-chlorophenyl)butan-1-ol;4-(2-chlorophenyl)but-3-yn-1-ol;methanamine is C#CCCO.CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(C=O)ccc21.CCCc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)OC(C)(C)C.CN.Clc1ccccc1I.O=CCCCc1ccccc1Cl.O=CCCCc1ccccc1Cl.OCCC#Cc1ccccc1Cl.OCCCCc1ccccc1Cl.

What is the InChIKey of tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-propyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;but-3-yn-1-ol;1-chloro-2-iodobenzene;bis(4-(2-chlorophenyl)butanal);4-(2-chlorophenyl)butan-1-ol;4-(2-chlorophenyl)but-3-yn-1-ol;methanamine?

The InChIKey is RMYTWCXXBQCKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O3.C24H25F3N2O4.C10H13ClO.2C10H11ClO.C10H9ClO.C6H4ClI.C4H6O.CH5N/c1-5-7-18-8-13-23-21(16-18)22(19-9-11-20(12-10-19)33-26(27,28)29)17-31(23)15-6-14-30-24(32)34-25(2,3)4;1-23(2,3)33-22(31)28-11-4-12-29-14-20(19-13-16(15-30)5-10-21(19)29)17-6-8-18(9-7-17)32-24(25,26)27;4*11-10-7-2-1-5-9(10)6-3-4-8-12;7-5-3-1-2-4-6(5)8;1-2-3-4-5;1-2/h8-13,16-17H,5-7,14-15H2,1-4H3,(H,30,32);5-10,13-15H,4,11-12H2,1-3H3,(H,28,31);1-2,5,7,12H,3-4,6,8H2;2*1-2,5,7-8H,3-4,6H2;1-2,5,7,12H,4,8H2;1-4H;1,5H,3-4H2;2H2,1H3.

What are the key properties of tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-propyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;but-3-yn-1-ol;1-chloro-2-iodobenzene;bis(4-(2-chlorophenyl)butanal);4-(2-chlorophenyl)butan-1-ol;4-(2-chlorophenyl)but-3-yn-1-ol;methanamine?

tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-propyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;but-3-yn-1-ol;1-chloro-2-iodobenzene;bis(4-(2-chlorophenyl)butanal);4-(2-chlorophenyl)butan-1-ol;4-(2-chlorophenyl)but-3-yn-1-ol;methanamine has a molecular weight of 2009.21 g/mol, XLogP of 25.98, 29 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-propyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate;but-3-yn-1-ol;1-chloro-2-iodobenzene;bis(4-(2-chlorophenyl)butanal);4-(2-chlorophenyl)butan-1-ol;4-(2-chlorophenyl)but-3-yn-1-ol;methanamine is sourced from PubChem (CID 160671346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).