4-[(3S)-3-[2-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enylamino]piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide

C52H67ClFN11O8S — CID 174182539

About 4-[(3S)-3-[2-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enylamino]piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide

4-[(3S)-3-[2-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enylamino]piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide (PubChem CID 174182539) has the molecular formula C52H67ClFN11O8S and a molecular weight of 1060.69 g/mol. Its IUPAC name is 4-[(3S)-3-[2-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enylamino]piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide.

Molecular Properties

• Compound Name: 4-[(3S)-3-[2-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enylamino]piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
• PubChem CID: 174182539
• Molecular Formula: C52H67ClFN11O8S
• Molecular Weight: 1060.69 g/mol
• Exact Mass: 1059.46
• IUPAC Name: 4-[(3S)-3-[2-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enylamino]piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
• SMILES: C=C(CN[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1)C(=O)NCCNC(=O)CCOCCOCCOCCOCCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C52H67ClFN11O8S/c1-30(28-59-38-8-7-17-64(29-38)48-40(54)26-39(49(55)68)47-44(48)31(2)33(4)60-47)51(69)58-15-14-56-42(66)13-18-70-20-22-72-24-25-73-23-21-71-19-16-57-43(67)27-41-50-63-62-35(6)65(50)52-45(32(3)34(5)74-52)46(61-41)36-9-11-37(53)12-10-36/h9-12,26,38,41,59-60H,1,7-8,13-25,27-29H2,2-6H3,(H2,55,68)(H,56,66)(H,57,67)(H,58,69)/t38-,41+/m0/s1
• InChIKey: RSMWZNFOMRRHHB-ZSFNYQMMSA-N
• XLogP: 5.15
• TPSA: 241.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1060.69
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[2-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enylamino]piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?

The IUPAC name of 4-[(3S)-3-[2-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enylamino]piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide (CID 174182539) is 4-[(3S)-3-[2-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enylamino]piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide.

What is the SMILES notation for 4-[(3S)-3-[2-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enylamino]piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?

The canonical SMILES for 4-[(3S)-3-[2-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enylamino]piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide is C=C(CN[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1)C(=O)NCCNC(=O)CCOCCOCCOCCOCCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of 4-[(3S)-3-[2-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enylamino]piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?

The InChIKey is RSMWZNFOMRRHHB-ZSFNYQMMSA-N. The full InChI is InChI=1S/C52H67ClFN11O8S/c1-30(28-59-38-8-7-17-64(29-38)48-40(54)26-39(49(55)68)47-44(48)31(2)33(4)60-47)51(69)58-15-14-56-42(66)13-18-70-20-22-72-24-25-73-23-21-71-19-16-57-43(67)27-41-50-63-62-35(6)65(50)52-45(32(3)34(5)74-52)46(61-41)36-9-11-37(53)12-10-36/h9-12,26,38,41,59-60H,1,7-8,13-25,27-29H2,2-6H3,(H2,55,68)(H,56,66)(H,57,67)(H,58,69)/t38-,41+/m0/s1.

What are the key properties of 4-[(3S)-3-[2-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enylamino]piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?

4-[(3S)-3-[2-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enylamino]piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide has a molecular weight of 1060.69 g/mol, XLogP of 5.15, 27 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[2-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enylamino]piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide is sourced from PubChem (CID 174182539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).