(2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide

C29H24F3N3O3S — CID 68888238

IUPAC(2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide
SMILESO=C(NCCc1cccnc1)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H24F3N3O3S/c30-29(31,32)24-8-3-7-22(17-24)21-10-12-25(13-11-21)39(37,38)35-26-9-2-1-6-23(26)18-27(35)28(36)34-16-14-20-5-4-15-33-19-20/h1-13,15,17,19,27H,14,16,18H2,(H,34,36)/t27-/m0/s1
InChIKeyUKKQUZOFBHISEJ-MHZLTWQESA-N
MW551.59 g/mol
LogP5.25
Rot. Bonds7

About (2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide

(2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide (PubChem CID 68888238) has the molecular formula C29H24F3N3O3S and a molecular weight of 551.59 g/mol. Its IUPAC name is (2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide
PubChem CID68888238
Molecular FormulaC29H24F3N3O3S
Molecular Weight551.59 g/mol
Exact Mass551.15
IUPAC Name(2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide
SMILESO=C(NCCc1cccnc1)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H24F3N3O3S/c30-29(31,32)24-8-3-7-22(17-24)21-10-12-25(13-11-21)39(37,38)35-26-9-2-1-6-23(26)18-27(35)28(36)34-16-14-20-5-4-15-33-19-20/h1-13,15,17,19,27H,14,16,18H2,(H,34,36)/t27-/m0/s1
InChIKeyUKKQUZOFBHISEJ-MHZLTWQESA-N
XLogP5.25
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.59
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide with MolForge

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Related Compounds

4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid
CID 69213495
methyl 4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate
CID 69208733
tert-butyl 2-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate
CID 69211988
methyl 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]propanoate
CID 69213088
methyl 2-[2-methyl-4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate
CID 69213793
propan-2-yl 2-[2-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate
CID 69213208
methyl 2-[3-chloro-4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]phenyl]acetate
CID 69212841
(2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
CID 66846126
2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid
CID 69208567
4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid
CID 69208740
carbanide;[1-(4-phenylphenyl)sulfonyl-2,3-dihydroindole-2-carbonyl]azanide;yttrium
CID 59725843
(2S)-1-[2-[(2-aminophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide
CID 68884030

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide (CID 68888238) is (2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide is O=C(NCCc1cccnc1)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide?
The InChIKey is UKKQUZOFBHISEJ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H24F3N3O3S/c30-29(31,32)24-8-3-7-22(17-24)21-10-12-25(13-11-21)39(37,38)35-26-9-2-1-6-23(26)18-27(35)28(36)34-16-14-20-5-4-15-33-19-20/h1-13,15,17,19,27H,14,16,18H2,(H,34,36)/t27-/m0/s1.
What are the key properties of (2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide?
(2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide has a molecular weight of 551.59 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 68888238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).