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

C46H63IN2O12 — CID 160867076

IUPACtert-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
SMILESCC(C)(C)OC(=O)CCCCCI.COC(=O)C(CCCCCC(=O)OC(C)(C)C)c1cn(C(=O)OC)c2ccccc12.COC(=O)Cc1cn(C(=O)OC)c2ccccc12
InChIInChI=1S/C23H31NO6.C13H13NO4.C10H19IO2/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;1-17-12(15)7-9-8-14(13(16)18-2)11-6-4-3-5-10(9)11;1-10(2,3)13-9(12)7-5-4-6-8-11/h9-11,13,15,17H,6-8,12,14H2,1-5H3;3-6,8H,7H2,1-2H3;4-8H2,1-3H3
InChIKeySLGIZHCZLMWUOB-UHFFFAOYSA-N
MW962.92 g/mol
LogP10.10
Rot. Bonds15

About 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

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 (PubChem CID 160867076) has the molecular formula C46H63IN2O12 and a molecular weight of 962.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160867076
Molecular FormulaC46H63IN2O12
Molecular Weight962.92 g/mol
Exact Mass962.34
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)CCCCCI.COC(=O)C(CCCCCC(=O)OC(C)(C)C)c1cn(C(=O)OC)c2ccccc12.COC(=O)Cc1cn(C(=O)OC)c2ccccc12
InChIInChI=1S/C23H31NO6.C13H13NO4.C10H19IO2/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;1-17-12(15)7-9-8-14(13(16)18-2)11-6-4-3-5-10(9)11;1-10(2,3)13-9(12)7-5-4-6-8-11/h9-11,13,15,17H,6-8,12,14H2,1-5H3;3-6,8H,7H2,1-2H3;4-8H2,1-3H3
InChIKeySLGIZHCZLMWUOB-UHFFFAOYSA-N
XLogP10.10
TPSA167.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.92
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate
CID 118386751
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
2-(1-methoxycarbonylindol-3-yl)acetic acid
CID 58375530
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 3-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxopentyl]indole-1-carboxylate
CID 21032469
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate)
CID 159759626
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
methyl 3-(aminomethyl)indole-1-carboxylate
CID 155065457
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
tert-butyl 10-iododecanoate
CID 139600441

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CCCCCI.COC(=O)C(CCCCCC(=O)OC(C)(C)C)c1cn(C(=O)OC)c2ccccc12.COC(=O)Cc1cn(C(=O)OC)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is SLGIZHCZLMWUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6.C13H13NO4.C10H19IO2/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;1-17-12(15)7-9-8-14(13(16)18-2)11-6-4-3-5-10(9)11;1-10(2,3)13-9(12)7-5-4-6-8-11/h9-11,13,15,17H,6-8,12,14H2,1-5H3;3-6,8H,7H2,1-2H3;4-8H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 962.92 g/mol, XLogP of 10.10, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160867076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).