6-chloro-5-[4-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]phenyl]-1H-indole-3-carboxylic acid;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzaldehyde

C51H57ClF3N7O8 — CID 177178297

About 6-chloro-5-[4-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]phenyl]-1H-indole-3-carboxylic acid;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzaldehyde

6-chloro-5-[4-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]phenyl]-1H-indole-3-carboxylic acid;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzaldehyde (PubChem CID 177178297) has the molecular formula C51H57ClF3N7O8 and a molecular weight of 988.50 g/mol. Its IUPAC name is 6-chloro-5-[4-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]phenyl]-1H-indole-3-carboxylic acid;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzaldehyde.

Molecular Properties

• Compound Name: 6-chloro-5-[4-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]phenyl]-1H-indole-3-carboxylic acid;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzaldehyde
• PubChem CID: 177178297
• Molecular Formula: C51H57ClF3N7O8
• Molecular Weight: 988.50 g/mol
• Exact Mass: 987.39
• IUPAC Name: 6-chloro-5-[4-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]phenyl]-1H-indole-3-carboxylic acid;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzaldehyde
• SMILES: CNCCOCCOCC(=O)NCCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1.COc1cc(C=O)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C27H29F3N4O2.C24H28ClN3O6/c1-33-13-10-20(11-14-33)32-23-6-3-7-25-22(23)16-21(34(25)18-27(28,29)30)5-4-12-31-24-9-8-19(17-35)15-26(24)36-2;1-26-6-8-32-10-11-33-15-23(29)27-7-9-34-17-4-2-16(3-5-17)18-12-19-20(24(30)31)14-28-22(19)13-21(18)25/h3,6-9,15-17,20,31-32H,10-14,18H2,1-2H3;2-5,12-14,26,28H,6-11,15H2,1H3,(H,27,29)(H,30,31)
• InChIKey: OYKZBSYQEXFMBT-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 180.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	988.50
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]phenyl]-1H-indole-3-carboxylic acid;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzaldehyde?

The IUPAC name of 6-chloro-5-[4-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]phenyl]-1H-indole-3-carboxylic acid;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzaldehyde (CID 177178297) is 6-chloro-5-[4-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]phenyl]-1H-indole-3-carboxylic acid;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzaldehyde.

What is the SMILES notation for 6-chloro-5-[4-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]phenyl]-1H-indole-3-carboxylic acid;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzaldehyde?

The canonical SMILES for 6-chloro-5-[4-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]phenyl]-1H-indole-3-carboxylic acid;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzaldehyde is CNCCOCCOCC(=O)NCCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1.COc1cc(C=O)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 6-chloro-5-[4-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]phenyl]-1H-indole-3-carboxylic acid;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzaldehyde?

The InChIKey is OYKZBSYQEXFMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2.C24H28ClN3O6/c1-33-13-10-20(11-14-33)32-23-6-3-7-25-22(23)16-21(34(25)18-27(28,29)30)5-4-12-31-24-9-8-19(17-35)15-26(24)36-2;1-26-6-8-32-10-11-33-15-23(29)27-7-9-34-17-4-2-16(3-5-17)18-12-19-20(24(30)31)14-28-22(19)13-21(18)25/h3,6-9,15-17,20,31-32H,10-14,18H2,1-2H3;2-5,12-14,26,28H,6-11,15H2,1H3,(H,27,29)(H,30,31).

What are the key properties of 6-chloro-5-[4-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]phenyl]-1H-indole-3-carboxylic acid;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzaldehyde?

6-chloro-5-[4-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]phenyl]-1H-indole-3-carboxylic acid;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzaldehyde has a molecular weight of 988.50 g/mol, XLogP of 7.93, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[4-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]phenyl]-1H-indole-3-carboxylic acid;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzaldehyde is sourced from PubChem (CID 177178297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).