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

C29H31FN2O3S — CID 173111274

IUPACN-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine
SMILESCc1c(CNc2ccc3c(c2)OCC3)cccc1-c1c(C)n(CCCS(C)(=O)=O)c2ccc(F)cc12
InChIInChI=1S/C29H31FN2O3S/c1-19-22(18-31-24-10-8-21-12-14-35-28(21)17-24)6-4-7-25(19)29-20(2)32(13-5-15-36(3,33)34)27-11-9-23(30)16-26(27)29/h4,6-11,16-17,31H,5,12-15,18H2,1-3H3
InChIKeyTVHMLNHNHQFJBA-UHFFFAOYSA-N
MW506.64 g/mol
LogP6.05
Rot. Bonds8

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

N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine (PubChem CID 173111274) has the molecular formula C29H31FN2O3S and a molecular weight of 506.64 g/mol. Its IUPAC name is N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]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]-2,3-dihydro-1-benzofuran-6-amine
PubChem CID173111274
Molecular FormulaC29H31FN2O3S
Molecular Weight506.64 g/mol
Exact Mass506.20
IUPAC NameN-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine
SMILESCc1c(CNc2ccc3c(c2)OCC3)cccc1-c1c(C)n(CCCS(C)(=O)=O)c2ccc(F)cc12
InChIInChI=1S/C29H31FN2O3S/c1-19-22(18-31-24-10-8-21-12-14-35-28(21)17-24)6-4-7-25(19)29-20(2)32(13-5-15-36(3,33)34)27-11-9-23(30)16-26(27)29/h4,6-11,16-17,31H,5,12-15,18H2,1-3H3
InChIKeyTVHMLNHNHQFJBA-UHFFFAOYSA-N
XLogP6.05
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 56.05
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]-2,3-dihydro-1-benzofuran-6-amine?
The IUPAC name of N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine (CID 173111274) is N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]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]-2,3-dihydro-1-benzofuran-6-amine?
The canonical SMILES for N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine is Cc1c(CNc2ccc3c(c2)OCC3)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]-2,3-dihydro-1-benzofuran-6-amine?
The InChIKey is TVHMLNHNHQFJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O3S/c1-19-22(18-31-24-10-8-21-12-14-35-28(21)17-24)6-4-7-25(19)29-20(2)32(13-5-15-36(3,33)34)27-11-9-23(30)16-26(27)29/h4,6-11,16-17,31H,5,12-15,18H2,1-3H3.
What are the key properties of N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine?
N-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine has a molecular weight of 506.64 g/mol, XLogP of 6.05, 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]-2,3-dihydro-1-benzofuran-6-amine is sourced from PubChem (CID 173111274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).