3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole

C31H33NO — CID 162652042

IUPAC3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(C(c3ccccc3)c3c[nH]c4ccccc34)cc2c1
InChIInChI=1S/C31H33NO/c1-30(2,3)22-16-21-17-27(33-29(21)25(18-22)31(4,5)6)28(20-12-8-7-9-13-20)24-19-32-26-15-11-10-14-23(24)26/h7-19,28,32H,1-6H3
InChIKeyYJGXXHGAODOPQZ-UHFFFAOYSA-N
MW435.61 g/mol
LogP8.69
Rot. Bonds3

About 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole

3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole (PubChem CID 162652042) has the molecular formula C31H33NO and a molecular weight of 435.61 g/mol. Its IUPAC name is 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole.

Molecular Properties

Compound Name3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole
PubChem CID162652042
Molecular FormulaC31H33NO
Molecular Weight435.61 g/mol
Exact Mass435.26
IUPAC Name3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(C(c3ccccc3)c3c[nH]c4ccccc34)cc2c1
InChIInChI=1S/C31H33NO/c1-30(2,3)22-16-21-17-27(33-29(21)25(18-22)31(4,5)6)28(20-12-8-7-9-13-20)24-19-32-26-15-11-10-14-23(24)26/h7-19,28,32H,1-6H3
InChIKeyYJGXXHGAODOPQZ-UHFFFAOYSA-N
XLogP8.69
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-methoxy-3-[N-(4-(4-fluoro-phenyl)-4-oxo-butyl)-1,2,5,6-tetrahydro-pyridin-3-ylmethyl]-1H-indole
CID 9866050
3-(furan-3-yl)-1H-indole
CID 10607518
(3Z)-5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-[(5-methylfuran-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 23647568
3-{4-[4-(2,3-Dihydro-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 11750460
3,4-bis(6-methoxy-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5330715
N-[2-(2-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-1H-indol-3-yl)ethyl]-4-pentylbenzene-1-sulfonamide
CID 24825409
(3Z)-5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-[(4,5-dimethylfuran-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 23647569
3-{4-[4-(2-Cyano-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11441638
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[2-methyl-1-(5-methylfuran-2-yl)propan-2-yl]-1,3-dihydroindol-2-one
CID 44412873
(4-(1H-indol-3-yl)-3-methoxyphenyl)((1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 46890709
(E)-3-(5-methoxy-1H-indol-3-yl)-1-phenylprop-2-en-1-one
CID 5917598
(E)-3-[3-(3,5-Di-tert-butyl-2-propoxy-phenyl)-1H-indol-5-yl]-but-2-enoic acid
CID 10225690

Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole?
The IUPAC name of 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole (CID 162652042) is 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole.
What is the SMILES notation for 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole?
The canonical SMILES for 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole is CC(C)(C)c1cc(C(C)(C)C)c2oc(C(c3ccccc3)c3c[nH]c4ccccc34)cc2c1.
What is the InChIKey of 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole?
The InChIKey is YJGXXHGAODOPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO/c1-30(2,3)22-16-21-17-27(33-29(21)25(18-22)31(4,5)6)28(20-12-8-7-9-13-20)24-19-32-26-15-11-10-14-23(24)26/h7-19,28,32H,1-6H3.
What are the key properties of 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole?
3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole has a molecular weight of 435.61 g/mol, XLogP of 8.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole is sourced from PubChem (CID 162652042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).