8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid

C43H58N2O10 — CID 157221097

IUPAC8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
SMILESCC(C)(C)OC(=O)CCCCCC(C(=O)O)c1c[nH]c2ccccc12.COC(=O)C(CCCCCC(=O)OC(C)(C)C)c1cn(C(=O)OC)c2ccccc12
InChIInChI=1S/C23H31NO6.C20H27NO4/c1-23(2,3)30-20(25)14-8-6-7-12-17(21(26)28-4)18-15-24(22(27)29-5)19-13-10-9-11-16(18)19;1-20(2,3)25-18(22)12-6-4-5-10-15(19(23)24)16-13-21-17-11-8-7-9-14(16)17/h9-11,13,15,17H,6-8,12,14H2,1-5H3;7-9,11,13,15,21H,4-6,10,12H2,1-3H3,(H,23,24)
InChIKeyASZOYWJRXPMJNW-UHFFFAOYSA-N
MW762.94 g/mol
LogP9.43
Rot. Bonds16

About 8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid

8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid (PubChem CID 157221097) has the molecular formula C43H58N2O10 and a molecular weight of 762.94 g/mol. Its IUPAC name is 8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
PubChem CID157221097
Molecular FormulaC43H58N2O10
Molecular Weight762.94 g/mol
Exact Mass762.41
IUPAC Name8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
SMILESCC(C)(C)OC(=O)CCCCCC(C(=O)O)c1c[nH]c2ccccc12.COC(=O)C(CCCCCC(=O)OC(C)(C)C)c1cn(C(=O)OC)c2ccccc12
InChIInChI=1S/C23H31NO6.C20H27NO4/c1-23(2,3)30-20(25)14-8-6-7-12-17(21(26)28-4)18-15-24(22(27)29-5)19-13-10-9-11-16(18)19;1-20(2,3)25-18(22)12-6-4-5-10-15(19(23)24)16-13-21-17-11-8-7-9-14(16)17/h9-11,13,15,17H,6-8,12,14H2,1-5H3;7-9,11,13,15,21H,4-6,10,12H2,1-3H3,(H,23,24)
InChIKeyASZOYWJRXPMJNW-UHFFFAOYSA-N
XLogP9.43
TPSA163.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.94
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
CID 152857532
tert-butyl 6-iodohexanoate;8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;methyl 3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 160867076
methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate
CID 118386751
methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
methyl 3-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)indole-1-carboxylate
CID 90182347
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid
CID 137427749
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
tert-butyl 3-(1-hydroxypentyl)indole-1-carboxylate
CID 138971903
methyl 3-amino-2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1H-indol-3-yl]propanoate
CID 158232060
8,8-bis(1H-indol-3-yl)octanoic acid
CID 66986806

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?
The IUPAC name of 8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid (CID 157221097) is 8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid.
What is the SMILES notation for 8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?
The canonical SMILES for 8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid is CC(C)(C)OC(=O)CCCCCC(C(=O)O)c1c[nH]c2ccccc12.COC(=O)C(CCCCCC(=O)OC(C)(C)C)c1cn(C(=O)OC)c2ccccc12.
What is the InChIKey of 8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?
The InChIKey is ASZOYWJRXPMJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6.C20H27NO4/c1-23(2,3)30-20(25)14-8-6-7-12-17(21(26)28-4)18-15-24(22(27)29-5)19-13-10-9-11-16(18)19;1-20(2,3)25-18(22)12-6-4-5-10-15(19(23)24)16-13-21-17-11-8-7-9-14(16)17/h9-11,13,15,17H,6-8,12,14H2,1-5H3;7-9,11,13,15,21H,4-6,10,12H2,1-3H3,(H,23,24).
What are the key properties of 8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?
8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid has a molecular weight of 762.94 g/mol, XLogP of 9.43, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid is sourced from PubChem (CID 157221097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).