tert-butyl carbonochloridate;tert-butyl 4-hydroxyindole-1-carboxylate;1,1-diethoxypropane;1H-indol-4-ol;2-(1H-indol-4-yloxy)acetaldehyde

C43H56ClN3O10 — CID 162044186

IUPACtert-butyl carbonochloridate;tert-butyl 4-hydroxyindole-1-carboxylate;1,1-diethoxypropane;1H-indol-4-ol;2-(1H-indol-4-yloxy)acetaldehyde
SMILESCC(C)(C)OC(=O)Cl.CC(C)(C)OC(=O)n1ccc2c(O)cccc21.CCOC(CC)OCC.O=CCOc1cccc2[nH]ccc12.Oc1cccc2[nH]ccc12
InChIInChI=1S/C13H15NO3.C10H9NO2.C8H7NO.C7H16O2.C5H9ClO2/c1-13(2,3)17-12(16)14-8-7-9-10(14)5-4-6-11(9)15;12-6-7-13-10-3-1-2-9-8(10)4-5-11-9;10-8-3-1-2-7-6(8)4-5-9-7;1-4-7(8-5-2)9-6-3;1-5(2,3)8-4(6)7/h4-8,15H,1-3H3;1-6,11H,7H2;1-5,9-10H;7H,4-6H2,1-3H3;1-3H3
InChIKeyYXRDIJRQLWAVND-UHFFFAOYSA-N
MW810.38 g/mol
LogP10.70
Rot. Bonds8

About tert-butyl carbonochloridate;tert-butyl 4-hydroxyindole-1-carboxylate;1,1-diethoxypropane;1H-indol-4-ol;2-(1H-indol-4-yloxy)acetaldehyde

tert-butyl carbonochloridate;tert-butyl 4-hydroxyindole-1-carboxylate;1,1-diethoxypropane;1H-indol-4-ol;2-(1H-indol-4-yloxy)acetaldehyde (PubChem CID 162044186) has the molecular formula C43H56ClN3O10 and a molecular weight of 810.38 g/mol. Its IUPAC name is tert-butyl carbonochloridate;tert-butyl 4-hydroxyindole-1-carboxylate;1,1-diethoxypropane;1H-indol-4-ol;2-(1H-indol-4-yloxy)acetaldehyde.

Molecular Properties

Compound Nametert-butyl carbonochloridate;tert-butyl 4-hydroxyindole-1-carboxylate;1,1-diethoxypropane;1H-indol-4-ol;2-(1H-indol-4-yloxy)acetaldehyde
PubChem CID162044186
Molecular FormulaC43H56ClN3O10
Molecular Weight810.38 g/mol
Exact Mass809.37
IUPAC Nametert-butyl carbonochloridate;tert-butyl 4-hydroxyindole-1-carboxylate;1,1-diethoxypropane;1H-indol-4-ol;2-(1H-indol-4-yloxy)acetaldehyde
SMILESCC(C)(C)OC(=O)Cl.CC(C)(C)OC(=O)n1ccc2c(O)cccc21.CCOC(CC)OCC.O=CCOc1cccc2[nH]ccc12.Oc1cccc2[nH]ccc12
InChIInChI=1S/C13H15NO3.C10H9NO2.C8H7NO.C7H16O2.C5H9ClO2/c1-13(2,3)17-12(16)14-8-7-9-10(14)5-4-6-11(9)15;12-6-7-13-10-3-1-2-9-8(10)4-5-11-9;10-8-3-1-2-7-6(8)4-5-9-7;1-4-7(8-5-2)9-6-3;1-5(2,3)8-4(6)7/h4-8,15H,1-3H3;1-6,11H,7H2;1-5,9-10H;7H,4-6H2,1-3H3;1-3H3
InChIKeyYXRDIJRQLWAVND-UHFFFAOYSA-N
XLogP10.70
TPSA174.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.38
LogP ≤ 510.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole
CID 159357421
tert-butyl 4-(difluoromethoxy)indole-1-carboxylate
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tert-butyl 4-propylindole-1-carboxylate
CID 70451339
tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate
CID 23544628
tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
CID 170222267
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 4-isocyanoindole-1-carboxylate
CID 58559213
tert-butyl 4-(1-aminoethenyl)indole-1-carboxylate
CID 89045891
tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate
CID 170598333
tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate
CID 58020630
1-O-tert-butyl 6-O-ethyl 4-formylindole-1,6-dicarboxylate
CID 59849612
2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbonochloridate;tert-butyl 4-hydroxyindole-1-carboxylate;1,1-diethoxypropane;1H-indol-4-ol;2-(1H-indol-4-yloxy)acetaldehyde?
The IUPAC name of tert-butyl carbonochloridate;tert-butyl 4-hydroxyindole-1-carboxylate;1,1-diethoxypropane;1H-indol-4-ol;2-(1H-indol-4-yloxy)acetaldehyde (CID 162044186) is tert-butyl carbonochloridate;tert-butyl 4-hydroxyindole-1-carboxylate;1,1-diethoxypropane;1H-indol-4-ol;2-(1H-indol-4-yloxy)acetaldehyde.
What is the SMILES notation for tert-butyl carbonochloridate;tert-butyl 4-hydroxyindole-1-carboxylate;1,1-diethoxypropane;1H-indol-4-ol;2-(1H-indol-4-yloxy)acetaldehyde?
The canonical SMILES for tert-butyl carbonochloridate;tert-butyl 4-hydroxyindole-1-carboxylate;1,1-diethoxypropane;1H-indol-4-ol;2-(1H-indol-4-yloxy)acetaldehyde is CC(C)(C)OC(=O)Cl.CC(C)(C)OC(=O)n1ccc2c(O)cccc21.CCOC(CC)OCC.O=CCOc1cccc2[nH]ccc12.Oc1cccc2[nH]ccc12.
What is the InChIKey of tert-butyl carbonochloridate;tert-butyl 4-hydroxyindole-1-carboxylate;1,1-diethoxypropane;1H-indol-4-ol;2-(1H-indol-4-yloxy)acetaldehyde?
The InChIKey is YXRDIJRQLWAVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3.C10H9NO2.C8H7NO.C7H16O2.C5H9ClO2/c1-13(2,3)17-12(16)14-8-7-9-10(14)5-4-6-11(9)15;12-6-7-13-10-3-1-2-9-8(10)4-5-11-9;10-8-3-1-2-7-6(8)4-5-9-7;1-4-7(8-5-2)9-6-3;1-5(2,3)8-4(6)7/h4-8,15H,1-3H3;1-6,11H,7H2;1-5,9-10H;7H,4-6H2,1-3H3;1-3H3.
What are the key properties of tert-butyl carbonochloridate;tert-butyl 4-hydroxyindole-1-carboxylate;1,1-diethoxypropane;1H-indol-4-ol;2-(1H-indol-4-yloxy)acetaldehyde?
tert-butyl carbonochloridate;tert-butyl 4-hydroxyindole-1-carboxylate;1,1-diethoxypropane;1H-indol-4-ol;2-(1H-indol-4-yloxy)acetaldehyde has a molecular weight of 810.38 g/mol, XLogP of 10.70, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbonochloridate;tert-butyl 4-hydroxyindole-1-carboxylate;1,1-diethoxypropane;1H-indol-4-ol;2-(1H-indol-4-yloxy)acetaldehyde is sourced from PubChem (CID 162044186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).