2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole

C33H37NOS — CID 157481274

IUPAC2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole
SMILESCC(C)c1cc2ccccc2[nH]1.CC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2s1
InChIInChI=1S/C11H13N.C11H12O.C11H12S/c3*1-8(2)11-7-9-5-3-4-6-10(9)12-11/h3-8,12H,1-2H3;2*3-8H,1-2H3
InChIKeyBWEMWHWVPHKXSR-UHFFFAOYSA-N
MW495.73 g/mol
LogP10.87
Rot. Bonds3

About 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole

2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole (PubChem CID 157481274) has the molecular formula C33H37NOS and a molecular weight of 495.73 g/mol. Its IUPAC name is 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole.

Molecular Properties

Compound Name2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole
PubChem CID157481274
Molecular FormulaC33H37NOS
Molecular Weight495.73 g/mol
Exact Mass495.26
IUPAC Name2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole
SMILESCC(C)c1cc2ccccc2[nH]1.CC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2s1
InChIInChI=1S/C11H13N.C11H12O.C11H12S/c3*1-8(2)11-7-9-5-3-4-6-10(9)12-11/h3-8,12H,1-2H3;2*3-8H,1-2H3
InChIKeyBWEMWHWVPHKXSR-UHFFFAOYSA-N
XLogP10.87
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.73
LogP ≤ 510.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Bis(1H-2-indolyl)methanone 16
CID 5330532
Bis(1H-2-indolyl)methanone deriv. 55
CID 5330550
2-[5-(5-carbamimidoylfuran-2-yl)thiophen-2-yl]-1H-indole-6-carboximidamide
CID 145954212
6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole
CID 89486930
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[5-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole
CID 89486972
6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-[5-[6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole
CID 89496044
6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole
CID 89496075
5-[2-(5-methylfuran-2-yl)ethyl]-2-thiophen-2-yl-1H-indole
CID 9879628
4-(1-benzofuran-2-yl)-2-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepine
CID 145963209
2-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-3-methyl-1H-indole
CID 162649735
2-[1-benzofuran-2-yl(phenyl)methyl]-3-methyl-1H-indole
CID 162650072
3-[1-benzofuran-2-yl(phenyl)methyl]-2-methyl-1H-indole
CID 162650870

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole?
The IUPAC name of 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole (CID 157481274) is 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole.
What is the SMILES notation for 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole?
The canonical SMILES for 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole is CC(C)c1cc2ccccc2[nH]1.CC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2s1.
What is the InChIKey of 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole?
The InChIKey is BWEMWHWVPHKXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.C11H12O.C11H12S/c3*1-8(2)11-7-9-5-3-4-6-10(9)12-11/h3-8,12H,1-2H3;2*3-8H,1-2H3.
What are the key properties of 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole?
2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole has a molecular weight of 495.73 g/mol, XLogP of 10.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole is sourced from PubChem (CID 157481274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).