1-bromopropane;4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate

C89H101BrF12N12O9 — CID 167542969

About 1-bromopropane;4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate

1-bromopropane;4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate (PubChem CID 167542969) has the molecular formula C89H101BrF12N12O9 and a molecular weight of 1790.74 g/mol. Its IUPAC name is 1-bromopropane;4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: 1-bromopropane;4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate
• PubChem CID: 167542969
• Molecular Formula: C89H101BrF12N12O9
• Molecular Weight: 1790.74 g/mol
• Exact Mass: 1788.68
• IUPAC Name: 1-bromopropane;4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate
• SMILES: CCCBr.CCCN1CC[C@@H](Nc2cccc3c2cc(C#CCNc2ccc(C(=O)O)cc2OC)n3CC(F)(F)F)[C@@H](F)C1.CCCN1CC[C@@H](Nc2cccc3c2cc(C#CCNc2ccc(C(=O)OC)cc2OC)n3CC(F)(F)F)[C@@H](F)C1.COC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCNC[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C30H34F4N4O3.C29H32F4N4O3.C27H28F4N4O3.C3H7Br/c1-4-14-37-15-12-25(23(31)18-37)36-24-8-5-9-27-22(24)17-21(38(27)19-30(32,33)34)7-6-13-35-26-11-10-20(29(39)41-3)16-28(26)40-2;1-3-13-36-14-11-24(22(30)17-36)35-23-7-4-8-26-21(23)16-20(37(26)18-29(31,32)33)6-5-12-34-25-10-9-19(28(38)39)15-27(25)40-2;1-37-25-13-17(26(36)38-2)8-9-23(25)33-11-4-5-18-14-19-21(34-22-10-12-32-15-20(22)28)6-3-7-24(19)35(18)16-27(29,30)31;1-2-3-4/h5,8-11,16-17,23,25,35-36H,4,12-15,18-19H2,1-3H3;4,7-10,15-16,22,24,34-35H,3,11-14,17-18H2,1-2H3,(H,38,39);3,6-9,13-14,20,22,32-34H,10-12,15-16H2,1-2H3;2-3H2,1H3/t23-,25+;22-,24+;20-,22+;/m000./s1
• InChIKey: BKWPYOGZVWOGCY-WBYVBRTQSA-N
• XLogP: 17.67
• TPSA: 223.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1790.74
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromopropane;4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate?

The IUPAC name of 1-bromopropane;4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate (CID 167542969) is 1-bromopropane;4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate.

What is the SMILES notation for 1-bromopropane;4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate?

The canonical SMILES for 1-bromopropane;4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate is CCCBr.CCCN1CC[C@@H](Nc2cccc3c2cc(C#CCNc2ccc(C(=O)O)cc2OC)n3CC(F)(F)F)[C@@H](F)C1.CCCN1CC[C@@H](Nc2cccc3c2cc(C#CCNc2ccc(C(=O)OC)cc2OC)n3CC(F)(F)F)[C@@H](F)C1.COC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCNC[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1.

What is the InChIKey of 1-bromopropane;4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate?

The InChIKey is BKWPYOGZVWOGCY-WBYVBRTQSA-N. The full InChI is InChI=1S/C30H34F4N4O3.C29H32F4N4O3.C27H28F4N4O3.C3H7Br/c1-4-14-37-15-12-25(23(31)18-37)36-24-8-5-9-27-22(24)17-21(38(27)19-30(32,33)34)7-6-13-35-26-11-10-20(29(39)41-3)16-28(26)40-2;1-3-13-36-14-11-24(22(30)17-36)35-23-7-4-8-26-21(23)16-20(37(26)18-29(31,32)33)6-5-12-34-25-10-9-19(28(38)39)15-27(25)40-2;1-37-25-13-17(26(36)38-2)8-9-23(25)33-11-4-5-18-14-19-21(34-22-10-12-32-15-20(22)28)6-3-7-24(19)35(18)16-27(29,30)31;1-2-3-4/h5,8-11,16-17,23,25,35-36H,4,12-15,18-19H2,1-3H3;4,7-10,15-16,22,24,34-35H,3,11-14,17-18H2,1-2H3,(H,38,39);3,6-9,13-14,20,22,32-34H,10-12,15-16H2,1-2H3;2-3H2,1H3/t23-,25+;22-,24+;20-,22+;/m000./s1.

What are the key properties of 1-bromopropane;4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate?

1-bromopropane;4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate has a molecular weight of 1790.74 g/mol, XLogP of 17.67, 26 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromopropane;4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-propylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate is sourced from PubChem (CID 167542969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).