tert-butyl 6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole

C35H34N2O4 — CID 160822244

IUPACtert-butyl 6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole
SMILESCC(C)(C)OC(=O)n1ccc2ccc(OCc3ccccc3)cc21.c1ccc(COc2ccc3cc[nH]c3c2)cc1
InChIInChI=1S/C20H21NO3.C15H13NO/c1-20(2,3)24-19(22)21-12-11-16-9-10-17(13-18(16)21)23-14-15-7-5-4-6-8-15;1-2-4-12(5-3-1)11-17-14-7-6-13-8-9-16-15(13)10-14/h4-13H,14H2,1-3H3;1-10,16H,11H2
InChIKeySFRUOXJKNBXONK-UHFFFAOYSA-N
MW546.67 g/mol
LogP8.75
Rot. Bonds6

About tert-butyl 6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole

tert-butyl 6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole (PubChem CID 160822244) has the molecular formula C35H34N2O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is tert-butyl 6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole.

Molecular Properties

Compound Nametert-butyl 6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole
PubChem CID160822244
Molecular FormulaC35H34N2O4
Molecular Weight546.67 g/mol
Exact Mass546.25
IUPAC Nametert-butyl 6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole
SMILESCC(C)(C)OC(=O)n1ccc2ccc(OCc3ccccc3)cc21.c1ccc(COc2ccc3cc[nH]c3c2)cc1
InChIInChI=1S/C20H21NO3.C15H13NO/c1-20(2,3)24-19(22)21-12-11-16-9-10-17(13-18(16)21)23-14-15-7-5-4-6-8-15;1-2-4-12(5-3-1)11-17-14-7-6-13-8-9-16-15(13)10-14/h4-13H,14H2,1-3H3;1-10,16H,11H2
InChIKeySFRUOXJKNBXONK-UHFFFAOYSA-N
XLogP8.75
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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6-(benzyloxy)-1H-indole
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1H-4-indolyl 2-[3-(1H-3-indolyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethyl ether
CID 10178015
6-Methoxy-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-butyl]-1H-indole
CID 10475895
[2-(1H-Indol-4-yloxy)-ethyl]-[3-(1H-indol-3-yl)-propyl]-amine
CID 11313610
[3-(5-Fluoro-1H-indol-3-yl)propyl]-[2-(1H-indol-4-yloxy)-ethyl]-amine
CID 11428089
2-{4-[3-(2-phenyl-7-propyl-1H-indol-6-yloxy)propoxy]-indol-1-yl}ethanoic acid
CID 11663038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole?
The IUPAC name of tert-butyl 6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole (CID 160822244) is tert-butyl 6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole.
What is the SMILES notation for tert-butyl 6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole?
The canonical SMILES for tert-butyl 6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole is CC(C)(C)OC(=O)n1ccc2ccc(OCc3ccccc3)cc21.c1ccc(COc2ccc3cc[nH]c3c2)cc1.
What is the InChIKey of tert-butyl 6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole?
The InChIKey is SFRUOXJKNBXONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3.C15H13NO/c1-20(2,3)24-19(22)21-12-11-16-9-10-17(13-18(16)21)23-14-15-7-5-4-6-8-15;1-2-4-12(5-3-1)11-17-14-7-6-13-8-9-16-15(13)10-14/h4-13H,14H2,1-3H3;1-10,16H,11H2.
What are the key properties of tert-butyl 6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole?
tert-butyl 6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole has a molecular weight of 546.67 g/mol, XLogP of 8.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole is sourced from PubChem (CID 160822244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).