ethyl 3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate

C44H43ClF3N5O7 — CID 164627691

About ethyl 3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate

ethyl 3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (PubChem CID 164627691) has the molecular formula C44H43ClF3N5O7 and a molecular weight of 846.30 g/mol. Its IUPAC name is ethyl 3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
• PubChem CID: 164627691
• Molecular Formula: C44H43ClF3N5O7
• Molecular Weight: 846.30 g/mol
• Exact Mass: 845.28
• IUPAC Name: ethyl 3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1cc(F)c(F)c(F)c1)C(=O)CCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C44H43ClF3N5O7/c1-5-60-43(59)38-36(28-16-15-26(45)21-32(28)49-38)39(41(57)51-44(2,3)4)53(22-24-19-30(46)37(48)31(47)20-24)35(55)14-9-7-6-8-11-25-12-10-13-27-29(25)23-52(42(27)58)33-17-18-34(54)50-40(33)56/h10,12-13,15-16,19-21,33,39,49H,5-7,9,14,17-18,22-23H2,1-4H3,(H,51,57)(H,50,54,56)
• InChIKey: WGGGBWUFPMJXRU-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 157.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.30
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?

The IUPAC name of ethyl 3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (CID 164627691) is ethyl 3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1cc(F)c(F)c(F)c1)C(=O)CCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of ethyl 3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?

The InChIKey is WGGGBWUFPMJXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43ClF3N5O7/c1-5-60-43(59)38-36(28-16-15-26(45)21-32(28)49-38)39(41(57)51-44(2,3)4)53(22-24-19-30(46)37(48)31(47)20-24)35(55)14-9-7-6-8-11-25-12-10-13-27-29(25)23-52(42(27)58)33-17-18-34(54)50-40(33)56/h10,12-13,15-16,19-21,33,39,49H,5-7,9,14,17-18,22-23H2,1-4H3,(H,51,57)(H,50,54,56).

What are the key properties of ethyl 3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?

ethyl 3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate has a molecular weight of 846.30 g/mol, XLogP of 6.77, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 164627691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).