N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine

C30H33FN2O3S — CID 173111134

IUPACN-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
SMILESCc1c(CNc2ccc3c(c2)OC(C)C3)cccc1-c1c(C)n(CCCS(C)(=O)=O)c2ccc(F)cc12
InChIInChI=1S/C30H33FN2O3S/c1-19-15-22-9-11-25(17-29(22)36-19)32-18-23-7-5-8-26(20(23)2)30-21(3)33(13-6-14-37(4,34)35)28-12-10-24(31)16-27(28)30/h5,7-12,16-17,19,32H,6,13-15,18H2,1-4H3
InChIKeyZYYGINMYOHTRKI-UHFFFAOYSA-N
MW520.67 g/mol
LogP6.43
Rot. Bonds8

About N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine

N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine (PubChem CID 173111134) has the molecular formula C30H33FN2O3S and a molecular weight of 520.67 g/mol. Its IUPAC name is N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine.

Molecular Properties

Compound NameN-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
PubChem CID173111134
Molecular FormulaC30H33FN2O3S
Molecular Weight520.67 g/mol
Exact Mass520.22
IUPAC NameN-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
SMILESCc1c(CNc2ccc3c(c2)OC(C)C3)cccc1-c1c(C)n(CCCS(C)(=O)=O)c2ccc(F)cc12
InChIInChI=1S/C30H33FN2O3S/c1-19-15-22-9-11-25(17-29(22)36-19)32-18-23-7-5-8-26(20(23)2)30-21(3)33(13-6-14-37(4,34)35)28-12-10-24(31)16-27(28)30/h5,7-12,16-17,19,32H,6,13-15,18H2,1-4H3
InChIKeyZYYGINMYOHTRKI-UHFFFAOYSA-N
XLogP6.43
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
The IUPAC name of N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine (CID 173111134) is N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine.
What is the SMILES notation for N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
The canonical SMILES for N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine is Cc1c(CNc2ccc3c(c2)OC(C)C3)cccc1-c1c(C)n(CCCS(C)(=O)=O)c2ccc(F)cc12.
What is the InChIKey of N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
The InChIKey is ZYYGINMYOHTRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O3S/c1-19-15-22-9-11-25(17-29(22)36-19)32-18-23-7-5-8-26(20(23)2)30-21(3)33(13-6-14-37(4,34)35)28-12-10-24(31)16-27(28)30/h5,7-12,16-17,19,32H,6,13-15,18H2,1-4H3.
What are the key properties of N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine has a molecular weight of 520.67 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine is sourced from PubChem (CID 173111134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).