1,3,3-tritert-butyl-6-phenylmethoxy-2H-indole

C27H39NO — CID 58172261

IUPAC1,3,3-tritert-butyl-6-phenylmethoxy-2H-indole
SMILESCC(C)(C)N1CC(C(C)(C)C)(C(C)(C)C)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C27H39NO/c1-24(2,3)27(25(4,5)6)19-28(26(7,8)9)23-17-21(15-16-22(23)27)29-18-20-13-11-10-12-14-20/h10-17H,18-19H2,1-9H3
InChIKeyYGXDDXPOSVYJCL-UHFFFAOYSA-N
MW393.62 g/mol
LogP7.21
Rot. Bonds3

About 1,3,3-tritert-butyl-6-phenylmethoxy-2H-indole

1,3,3-tritert-butyl-6-phenylmethoxy-2H-indole (PubChem CID 58172261) has the molecular formula C27H39NO and a molecular weight of 393.62 g/mol. Its IUPAC name is 1,3,3-tritert-butyl-6-phenylmethoxy-2H-indole.

Molecular Properties

Compound Name1,3,3-tritert-butyl-6-phenylmethoxy-2H-indole
PubChem CID58172261
Molecular FormulaC27H39NO
Molecular Weight393.62 g/mol
Exact Mass393.30
IUPAC Name1,3,3-tritert-butyl-6-phenylmethoxy-2H-indole
SMILESCC(C)(C)N1CC(C(C)(C)C)(C(C)(C)C)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C27H39NO/c1-24(2,3)27(25(4,5)6)19-28(26(7,8)9)23-17-21(15-16-22(23)27)29-18-20-13-11-10-12-14-20/h10-17H,18-19H2,1-9H3
InChIKeyYGXDDXPOSVYJCL-UHFFFAOYSA-N
XLogP7.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
2'-methyl-6-phenylmethoxyspiro[1,2-dihydroindene-3,1'-cyclopropane]
CID 134164541
(2-tert-butyl-6-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 110450193
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
2-[(tert-butylamino)methyl]-5-phenylmethoxyphenol
CID 59768381
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877
(6R)-4-tert-butyl-6-(4-phenylmethoxyphenyl)morpholin-3-one
CID 67352063
2-benzyl-5-phenylmethoxy-1,3-dihydroisoindole
CID 171397259
2-tert-butyl-7-phenylmethoxynaphthalene
CID 146249475
1,3-dimethyl-5-phenylmethoxyindole
CID 23383486
(3R)-1-benzyl-3-methyl-5-phenylmethoxy-2,3-dihydroindole
CID 15437709
6-[(4-chlorophenyl)methoxy]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 141000856

Frequently Asked Questions

What is the IUPAC name of 1,3,3-tritert-butyl-6-phenylmethoxy-2H-indole?
The IUPAC name of 1,3,3-tritert-butyl-6-phenylmethoxy-2H-indole (CID 58172261) is 1,3,3-tritert-butyl-6-phenylmethoxy-2H-indole.
What is the SMILES notation for 1,3,3-tritert-butyl-6-phenylmethoxy-2H-indole?
The canonical SMILES for 1,3,3-tritert-butyl-6-phenylmethoxy-2H-indole is CC(C)(C)N1CC(C(C)(C)C)(C(C)(C)C)c2ccc(OCc3ccccc3)cc21.
What is the InChIKey of 1,3,3-tritert-butyl-6-phenylmethoxy-2H-indole?
The InChIKey is YGXDDXPOSVYJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO/c1-24(2,3)27(25(4,5)6)19-28(26(7,8)9)23-17-21(15-16-22(23)27)29-18-20-13-11-10-12-14-20/h10-17H,18-19H2,1-9H3.
What are the key properties of 1,3,3-tritert-butyl-6-phenylmethoxy-2H-indole?
1,3,3-tritert-butyl-6-phenylmethoxy-2H-indole has a molecular weight of 393.62 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-tritert-butyl-6-phenylmethoxy-2H-indole is sourced from PubChem (CID 58172261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).