2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde

C31H33FN2O4S — CID 88588519

IUPAC2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde
SMILESCc1c(CNc2ccc3c(c2)OC[C@H]3CC=O)cccc1-c1c(C)n(CCCS(C)(=O)=O)c2ccc(F)cc12
InChIInChI=1S/C31H33FN2O4S/c1-20-22(18-33-25-9-10-27-23(12-14-35)19-38-30(27)17-25)6-4-7-26(20)31-21(2)34(13-5-15-39(3,36)37)29-11-8-24(32)16-28(29)31/h4,6-11,14,16-17,23,33H,5,12-13,15,18-19H2,1-3H3/t23-/m1/s1
InChIKeyFTHFFYAEFYYCMH-HSZRJFAPSA-N
MW548.68 g/mol
LogP6.18
Rot. Bonds10

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

2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde (PubChem CID 88588519) has the molecular formula C31H33FN2O4S and a molecular weight of 548.68 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde
PubChem CID88588519
Molecular FormulaC31H33FN2O4S
Molecular Weight548.68 g/mol
Exact Mass548.21
IUPAC Name2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde
SMILESCc1c(CNc2ccc3c(c2)OC[C@H]3CC=O)cccc1-c1c(C)n(CCCS(C)(=O)=O)c2ccc(F)cc12
InChIInChI=1S/C31H33FN2O4S/c1-20-22(18-33-25-9-10-27-23(12-14-35)19-38-30(27)17-25)6-4-7-26(20)31-21(2)34(13-5-15-39(3,36)37)29-11-8-24(32)16-28(29)31/h4,6-11,14,16-17,23,33H,5,12-13,15,18-19H2,1-3H3/t23-/m1/s1
InChIKeyFTHFFYAEFYYCMH-HSZRJFAPSA-N
XLogP6.18
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde?
The IUPAC name of 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde (CID 88588519) is 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde?
The canonical SMILES for 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde is Cc1c(CNc2ccc3c(c2)OC[C@H]3CC=O)cccc1-c1c(C)n(CCCS(C)(=O)=O)c2ccc(F)cc12.
What is the InChIKey of 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde?
The InChIKey is FTHFFYAEFYYCMH-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H33FN2O4S/c1-20-22(18-33-25-9-10-27-23(12-14-35)19-38-30(27)17-25)6-4-7-26(20)31-21(2)34(13-5-15-39(3,36)37)29-11-8-24(32)16-28(29)31/h4,6-11,14,16-17,23,33H,5,12-13,15,18-19H2,1-3H3/t23-/m1/s1.
What are the key properties of 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde?
2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde has a molecular weight of 548.68 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde is sourced from PubChem (CID 88588519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).