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

C86H95BrF12N12O12 — CID 167555055

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

2-bromoethanol;4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate (PubChem CID 167555055) has the molecular formula C86H95BrF12N12O12 and a molecular weight of 1796.66 g/mol. Its IUPAC name is 2-bromoethanol;4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: 2-bromoethanol;4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate
• PubChem CID: 167555055
• Molecular Formula: C86H95BrF12N12O12
• Molecular Weight: 1796.66 g/mol
• Exact Mass: 1794.62
• IUPAC Name: 2-bromoethanol;4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate
• SMILES: COC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(CCO)C[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1.COC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCNC[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1.COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(CCO)C[C@@H]3F)cccc2n1CC(F)(F)F.OCCBr
• InChI: InChI=1S/C29H32F4N4O4.C28H30F4N4O4.C27H28F4N4O3.C2H5BrO/c1-40-27-15-19(28(39)41-2)8-9-25(27)34-11-4-5-20-16-21-23(6-3-7-26(21)37(20)18-29(31,32)33)35-24-10-12-36(13-14-38)17-22(24)30;1-40-26-14-18(27(38)39)7-8-24(26)33-10-3-4-19-15-20-22(5-2-6-25(20)36(19)17-28(30,31)32)34-23-9-11-35(12-13-37)16-21(23)29;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;3-1-2-4/h3,6-9,15-16,22,24,34-35,38H,10-14,17-18H2,1-2H3;2,5-8,14-15,21,23,33-34,37H,9-13,16-17H2,1H3,(H,38,39);3,6-9,13-14,20,22,32-34H,10-12,15-16H2,1-2H3;4H,1-2H2/t22-,24+;21-,23+;20-,22+;/m000./s1
• InChIKey: CXCQFISHTGJVRU-VTIXLCLISA-N
• XLogP: 13.42
• TPSA: 283.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1796.66
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

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

The IUPAC name of 2-bromoethanol;4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate (CID 167555055) is 2-bromoethanol;4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate.

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

The canonical SMILES for 2-bromoethanol;4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate is COC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCN(CCO)C[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1.COC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CCNC[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1.COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(CCO)C[C@@H]3F)cccc2n1CC(F)(F)F.OCCBr.

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

The InChIKey is CXCQFISHTGJVRU-VTIXLCLISA-N. The full InChI is InChI=1S/C29H32F4N4O4.C28H30F4N4O4.C27H28F4N4O3.C2H5BrO/c1-40-27-15-19(28(39)41-2)8-9-25(27)34-11-4-5-20-16-21-23(6-3-7-26(21)37(20)18-29(31,32)33)35-24-10-12-36(13-14-38)17-22(24)30;1-40-26-14-18(27(38)39)7-8-24(26)33-10-3-4-19-15-20-22(5-2-6-25(20)36(19)17-28(30,31)32)34-23-9-11-35(12-13-37)16-21(23)29;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;3-1-2-4/h3,6-9,15-16,22,24,34-35,38H,10-14,17-18H2,1-2H3;2,5-8,14-15,21,23,33-34,37H,9-13,16-17H2,1H3,(H,38,39);3,6-9,13-14,20,22,32-34H,10-12,15-16H2,1-2H3;4H,1-2H2/t22-,24+;21-,23+;20-,22+;/m000./s1.

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

2-bromoethanol;4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate has a molecular weight of 1796.66 g/mol, XLogP of 13.42, 26 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoethanol;4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;methyl 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl 4-[3-[4-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate is sourced from PubChem (CID 167555055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).