2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate

C75H80N6O8 — CID 129173584

IUPAC2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCCn1c(C)c(C2(c3c4c(n(CCOC(=O)NC5CCC(CC6CCC(NC(=O)OCCn7c(C)c(C8(c9c(C)n(CC)c%10ccccc9%10)OC(=O)c9ccccc98)c8ccccc87)CC6)CC5)c3C)CCC=C4)OC(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C75H80N6O8/c1-7-78-46(3)66(56-23-11-17-29-62(56)78)74(60-27-15-9-21-54(60)70(82)88-74)68-48(5)80(64-31-19-13-25-58(64)68)41-43-86-72(84)76-52-37-33-50(34-38-52)45-51-35-39-53(40-36-51)77-73(85)87-44-42-81-49(6)69(59-26-14-20-32-65(59)81)75(61-28-16-10-22-55(61)71(83)89-75)67-47(4)79(8-2)63-30-18-12-24-57(63)67/h9-19,21-31,50-53H,7-8,20,32-45H2,1-6H3,(H,76,84)(H,77,85)
InChIKeyDNJCKIUJBRZBKO-UHFFFAOYSA-N
MW1193.50 g/mol
LogP15.17
Rot. Bonds16

About 2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate

2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate (PubChem CID 129173584) has the molecular formula C75H80N6O8 and a molecular weight of 1193.50 g/mol. Its IUPAC name is 2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
PubChem CID129173584
Molecular FormulaC75H80N6O8
Molecular Weight1193.50 g/mol
Exact Mass1192.60
IUPAC Name2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCCn1c(C)c(C2(c3c4c(n(CCOC(=O)NC5CCC(CC6CCC(NC(=O)OCCn7c(C)c(C8(c9c(C)n(CC)c%10ccccc9%10)OC(=O)c9ccccc98)c8ccccc87)CC6)CC5)c3C)CCC=C4)OC(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C75H80N6O8/c1-7-78-46(3)66(56-23-11-17-29-62(56)78)74(60-27-15-9-21-54(60)70(82)88-74)68-48(5)80(64-31-19-13-25-58(64)68)41-43-86-72(84)76-52-37-33-50(34-38-52)45-51-35-39-53(40-36-51)77-73(85)87-44-42-81-49(6)69(59-26-14-20-32-65(59)81)75(61-28-16-10-22-55(61)71(83)89-75)67-47(4)79(8-2)63-30-18-12-24-57(63)67/h9-19,21-31,50-53H,7-8,20,32-45H2,1-6H3,(H,76,84)(H,77,85)
InChIKeyDNJCKIUJBRZBKO-UHFFFAOYSA-N
XLogP15.17
TPSA148.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.50
LogP ≤ 515.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate?
The IUPAC name of 2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate (CID 129173584) is 2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for 2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate?
The canonical SMILES for 2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate is CCn1c(C)c(C2(c3c4c(n(CCOC(=O)NC5CCC(CC6CCC(NC(=O)OCCn7c(C)c(C8(c9c(C)n(CC)c%10ccccc9%10)OC(=O)c9ccccc98)c8ccccc87)CC6)CC5)c3C)CCC=C4)OC(=O)c3ccccc32)c2ccccc21.
What is the InChIKey of 2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate?
The InChIKey is DNJCKIUJBRZBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H80N6O8/c1-7-78-46(3)66(56-23-11-17-29-62(56)78)74(60-27-15-9-21-54(60)70(82)88-74)68-48(5)80(64-31-19-13-25-58(64)68)41-43-86-72(84)76-52-37-33-50(34-38-52)45-51-35-39-53(40-36-51)77-73(85)87-44-42-81-49(6)69(59-26-14-20-32-65(59)81)75(61-28-16-10-22-55(61)71(83)89-75)67-47(4)79(8-2)63-30-18-12-24-57(63)67/h9-19,21-31,50-53H,7-8,20,32-45H2,1-6H3,(H,76,84)(H,77,85).
What are the key properties of 2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate?
2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate has a molecular weight of 1193.50 g/mol, XLogP of 15.17, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 129173584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).