5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-propoxyindole-2-carboxylic acid;5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid

C116H115F3N6O15 — CID 157359345

About 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-propoxyindole-2-carboxylic acid;5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid

5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-propoxyindole-2-carboxylic acid;5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 157359345) has the molecular formula C116H115F3N6O15 and a molecular weight of 1890.22 g/mol. Its IUPAC name is 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-propoxyindole-2-carboxylic acid;5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-propoxyindole-2-carboxylic acid;5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
• PubChem CID: 157359345
• Molecular Formula: C116H115F3N6O15
• Molecular Weight: 1890.22 g/mol
• Exact Mass: 1888.84
• IUPAC Name: 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-propoxyindole-2-carboxylic acid;5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
• SMILES: CCCOc1ccc2c(c1)c(-c1ccc(OCC3CC3)cc1)c(C(=O)O)n2Cc1cccc(OC)c1.CCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(CCOCC4CC4)cc23)cc1.CCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(CNC4CC4)cc23)cc1.CCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(NCC4CC4)cc23)cc1
• InChI: InChI=1S/C30H30FNO4.C30H31NO5.2C28H27FN2O3/c1-2-36-25-12-8-23(9-13-25)28-26-17-20(15-16-35-19-22-3-4-22)7-14-27(26)32(29(28)30(33)34)18-21-5-10-24(31)11-6-21;1-3-15-35-25-13-14-27-26(17-25)28(22-9-11-23(12-10-22)36-19-20-7-8-20)29(30(32)33)31(27)18-21-5-4-6-24(16-21)34-2;1-2-34-23-12-6-20(7-13-23)26-24-15-19(16-30-22-10-11-22)5-14-25(24)31(27(26)28(32)33)17-18-3-8-21(29)9-4-18;1-2-34-23-12-7-20(8-13-23)26-24-15-22(30-16-18-3-4-18)11-14-25(24)31(27(26)28(32)33)17-19-5-9-21(29)10-6-19/h5-14,17,22H,2-4,15-16,18-19H2,1H3,(H,33,34);4-6,9-14,16-17,20H,3,7-8,15,18-19H2,1-2H3,(H,32,33);3-9,12-15,22,30H,2,10-11,16-17H2,1H3,(H,32,33);5-15,18,30H,2-4,16-17H2,1H3,(H,32,33)
• InChIKey: BILJAWSXWAADCO-UHFFFAOYSA-N
• XLogP: 25.46
• TPSA: 257.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1890.22
LogP ≤ 5	25.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-propoxyindole-2-carboxylic acid;5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?

The IUPAC name of 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-propoxyindole-2-carboxylic acid;5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid (CID 157359345) is 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-propoxyindole-2-carboxylic acid;5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid.

What is the SMILES notation for 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-propoxyindole-2-carboxylic acid;5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?

The canonical SMILES for 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-propoxyindole-2-carboxylic acid;5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid is CCCOc1ccc2c(c1)c(-c1ccc(OCC3CC3)cc1)c(C(=O)O)n2Cc1cccc(OC)c1.CCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(CCOCC4CC4)cc23)cc1.CCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(CNC4CC4)cc23)cc1.CCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(NCC4CC4)cc23)cc1.

What is the InChIKey of 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-propoxyindole-2-carboxylic acid;5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?

The InChIKey is BILJAWSXWAADCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO4.C30H31NO5.2C28H27FN2O3/c1-2-36-25-12-8-23(9-13-25)28-26-17-20(15-16-35-19-22-3-4-22)7-14-27(26)32(29(28)30(33)34)18-21-5-10-24(31)11-6-21;1-3-15-35-25-13-14-27-26(17-25)28(22-9-11-23(12-10-22)36-19-20-7-8-20)29(30(32)33)31(27)18-21-5-4-6-24(16-21)34-2;1-2-34-23-12-6-20(7-13-23)26-24-15-19(16-30-22-10-11-22)5-14-25(24)31(27(26)28(32)33)17-18-3-8-21(29)9-4-18;1-2-34-23-12-7-20(8-13-23)26-24-15-22(30-16-18-3-4-18)11-14-25(24)31(27(26)28(32)33)17-19-5-9-21(29)10-6-19/h5-14,17,22H,2-4,15-16,18-19H2,1H3,(H,33,34);4-6,9-14,16-17,20H,3,7-8,15,18-19H2,1-2H3,(H,32,33);3-9,12-15,22,30H,2,10-11,16-17H2,1H3,(H,32,33);5-15,18,30H,2-4,16-17H2,1H3,(H,32,33).

What are the key properties of 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-propoxyindole-2-carboxylic acid;5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?

5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-propoxyindole-2-carboxylic acid;5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 1890.22 g/mol, XLogP of 25.46, 40 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid;3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-propoxyindole-2-carboxylic acid;5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 157359345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).