[6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride

C48H60Br2ClN7O8 — CID 88838977

IUPAC[6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride
SMILESCN(C)CCCNC(=O)C1C2CCC(C(OC(=O)c3c(Br)[nH]c4ccccc34)C2)C1C(=O)NC(=O)C1C2CCC(CC2OC(=O)c2c(Br)[nH]c3ccccc23)C1C(=O)NCCCN(C)C.Cl
InChIInChI=1S/C48H59Br2N7O8.ClH/c1-56(2)21-9-19-51-43(58)35-25-15-17-29(33(23-25)64-47(62)39-27-11-5-7-13-31(27)53-41(39)49)37(35)45(60)55-46(61)38-30-18-16-26(36(38)44(59)52-20-10-22-57(3)4)24-34(30)65-48(63)40-28-12-6-8-14-32(28)54-42(40)50;/h5-8,11-14,25-26,29-30,33-38,53-54H,9-10,15-24H2,1-4H3,(H,51,58)(H,52,59)(H,55,60,61);1H
InChIKeySFJLBKGLRDJPFY-UHFFFAOYSA-N
MW1058.31 g/mol
LogP6.45
Rot. Bonds16

About [6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride

[6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride (PubChem CID 88838977) has the molecular formula C48H60Br2ClN7O8 and a molecular weight of 1058.31 g/mol. Its IUPAC name is [6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name[6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride
PubChem CID88838977
Molecular FormulaC48H60Br2ClN7O8
Molecular Weight1058.31 g/mol
Exact Mass1055.26
IUPAC Name[6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride
SMILESCN(C)CCCNC(=O)C1C2CCC(C(OC(=O)c3c(Br)[nH]c4ccccc34)C2)C1C(=O)NC(=O)C1C2CCC(CC2OC(=O)c2c(Br)[nH]c3ccccc23)C1C(=O)NCCCN(C)C.Cl
InChIInChI=1S/C48H59Br2N7O8.ClH/c1-56(2)21-9-19-51-43(58)35-25-15-17-29(33(23-25)64-47(62)39-27-11-5-7-13-31(27)53-41(39)49)37(35)45(60)55-46(61)38-30-18-16-26(36(38)44(59)52-20-10-22-57(3)4)24-34(30)65-48(63)40-28-12-6-8-14-32(28)54-42(40)50;/h5-8,11-14,25-26,29-30,33-38,53-54H,9-10,15-24H2,1-4H3,(H,51,58)(H,52,59)(H,55,60,61);1H
InChIKeySFJLBKGLRDJPFY-UHFFFAOYSA-N
XLogP6.45
TPSA195.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.31
LogP ≤ 56.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride?
The IUPAC name of [6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride (CID 88838977) is [6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride.
What is the SMILES notation for [6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride?
The canonical SMILES for [6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride is CN(C)CCCNC(=O)C1C2CCC(C(OC(=O)c3c(Br)[nH]c4ccccc34)C2)C1C(=O)NC(=O)C1C2CCC(CC2OC(=O)c2c(Br)[nH]c3ccccc23)C1C(=O)NCCCN(C)C.Cl.
What is the InChIKey of [6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride?
The InChIKey is SFJLBKGLRDJPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59Br2N7O8.ClH/c1-56(2)21-9-19-51-43(58)35-25-15-17-29(33(23-25)64-47(62)39-27-11-5-7-13-31(27)53-41(39)49)37(35)45(60)55-46(61)38-30-18-16-26(36(38)44(59)52-20-10-22-57(3)4)24-34(30)65-48(63)40-28-12-6-8-14-32(28)54-42(40)50;/h5-8,11-14,25-26,29-30,33-38,53-54H,9-10,15-24H2,1-4H3,(H,51,58)(H,52,59)(H,55,60,61);1H.
What are the key properties of [6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride?
[6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride has a molecular weight of 1058.31 g/mol, XLogP of 6.45, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride is sourced from PubChem (CID 88838977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).