(3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydroindole-4-carbaldehyde

C24H20F3NO3S — CID 154716491

IUPAC(3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydroindole-4-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C[C@H](Cc3ccccc3)c3c2ccc(C(F)(F)F)c3C=O)cc1
InChIInChI=1S/C24H20F3NO3S/c1-16-7-9-19(10-8-16)32(30,31)28-14-18(13-17-5-3-2-4-6-17)23-20(15-29)21(24(25,26)27)11-12-22(23)28/h2-12,15,18H,13-14H2,1H3/t18-/m0/s1
InChIKeyPAGROWIGYNAXQH-SFHVURJKSA-N
MW459.49 g/mol
LogP5.36
Rot. Bonds5

About (3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydroindole-4-carbaldehyde

(3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydroindole-4-carbaldehyde (PubChem CID 154716491) has the molecular formula C24H20F3NO3S and a molecular weight of 459.49 g/mol. Its IUPAC name is (3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydroindole-4-carbaldehyde.

Molecular Properties

Compound Name(3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydroindole-4-carbaldehyde
PubChem CID154716491
Molecular FormulaC24H20F3NO3S
Molecular Weight459.49 g/mol
Exact Mass459.11
IUPAC Name(3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydroindole-4-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C[C@H](Cc3ccccc3)c3c2ccc(C(F)(F)F)c3C=O)cc1
InChIInChI=1S/C24H20F3NO3S/c1-16-7-9-19(10-8-16)32(30,31)28-14-18(13-17-5-3-2-4-6-17)23-20(15-29)21(24(25,26)27)11-12-22(23)28/h2-12,15,18H,13-14H2,1H3/t18-/m0/s1
InChIKeyPAGROWIGYNAXQH-SFHVURJKSA-N
XLogP5.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydroindole-4-carbaldehyde?
The IUPAC name of (3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydroindole-4-carbaldehyde (CID 154716491) is (3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydroindole-4-carbaldehyde.
What is the SMILES notation for (3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydroindole-4-carbaldehyde?
The canonical SMILES for (3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydroindole-4-carbaldehyde is Cc1ccc(S(=O)(=O)N2C[C@H](Cc3ccccc3)c3c2ccc(C(F)(F)F)c3C=O)cc1.
What is the InChIKey of (3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydroindole-4-carbaldehyde?
The InChIKey is PAGROWIGYNAXQH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20F3NO3S/c1-16-7-9-19(10-8-16)32(30,31)28-14-18(13-17-5-3-2-4-6-17)23-20(15-29)21(24(25,26)27)11-12-22(23)28/h2-12,15,18H,13-14H2,1H3/t18-/m0/s1.
What are the key properties of (3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydroindole-4-carbaldehyde?
(3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydroindole-4-carbaldehyde has a molecular weight of 459.49 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydroindole-4-carbaldehyde is sourced from PubChem (CID 154716491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).