(2S)-1-[2-[(2-aminophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide

C29H24F3N3O3S — CID 68884030

IUPAC(2S)-1-[2-[(2-aminophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1Cc1ccccc1N
InChIInChI=1S/C29H24F3N3O3S/c30-29(31,32)23-9-5-8-18(16-23)19-12-13-27(22(14-19)15-20-6-1-3-10-24(20)33)39(37,38)35-25-11-4-2-7-21(25)17-26(35)28(34)36/h1-14,16,26H,15,17,33H2,(H2,34,36)/t26-/m0/s1
InChIKeyKBACNXNNWKQHHO-SANMLTNESA-N
MW551.59 g/mol
LogP5.15
Rot. Bonds6

About (2S)-1-[2-[(2-aminophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide

(2S)-1-[2-[(2-aminophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide (PubChem CID 68884030) has the molecular formula C29H24F3N3O3S and a molecular weight of 551.59 g/mol. Its IUPAC name is (2S)-1-[2-[(2-aminophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(2-aminophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide
PubChem CID68884030
Molecular FormulaC29H24F3N3O3S
Molecular Weight551.59 g/mol
Exact Mass551.15
IUPAC Name(2S)-1-[2-[(2-aminophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1Cc1ccccc1N
InChIInChI=1S/C29H24F3N3O3S/c30-29(31,32)23-9-5-8-18(16-23)19-12-13-27(22(14-19)15-20-6-1-3-10-24(20)33)39(37,38)35-25-11-4-2-7-21(25)17-26(35)28(34)36/h1-14,16,26H,15,17,33H2,(H2,34,36)/t26-/m0/s1
InChIKeyKBACNXNNWKQHHO-SANMLTNESA-N
XLogP5.15
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.59
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate
CID 69211988
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
(2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide
CID 68888238
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
(2S)-1-(2,5-dibromophenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
CID 60606488
methyl 2-[3-chloro-4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]phenyl]acetate
CID 69212841
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
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 69213394
(2S)-1-(4-propylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
CID 60606512
1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
CID 16831405

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2-aminophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(2-aminophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide (CID 68884030) is (2S)-1-[2-[(2-aminophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(2-aminophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(2-aminophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide is NC(=O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1Cc1ccccc1N.
What is the InChIKey of (2S)-1-[2-[(2-aminophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide?
The InChIKey is KBACNXNNWKQHHO-SANMLTNESA-N. The full InChI is InChI=1S/C29H24F3N3O3S/c30-29(31,32)23-9-5-8-18(16-23)19-12-13-27(22(14-19)15-20-6-1-3-10-24(20)33)39(37,38)35-25-11-4-2-7-21(25)17-26(35)28(34)36/h1-14,16,26H,15,17,33H2,(H2,34,36)/t26-/m0/s1.
What are the key properties of (2S)-1-[2-[(2-aminophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide?
(2S)-1-[2-[(2-aminophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide has a molecular weight of 551.59 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2-aminophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 68884030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).