4-[[(1S,2R,4R)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1,3-dihydroindol-2-one

C24H27F3N2O3 — CID 58973192

IUPAC4-[[(1S,2R,4R)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1,3-dihydroindol-2-one
SMILESCC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c2CC(=O)N3)c2cc(C(C)C)cc(O)c21
InChIInChI=1S/C24H27F3N2O3/c1-4-13-11-23(32,24(25,26)27)22(16-8-14(12(2)3)9-19(30)21(13)16)29-18-7-5-6-17-15(18)10-20(31)28-17/h5-9,12-13,22,29-30,32H,4,10-11H2,1-3H3,(H,28,31)/t13-,22+,23-/m1/s1
InChIKeySQNABIKOECLCLT-RSOXZXONSA-N
MW448.49 g/mol
LogP5.35
Rot. Bonds4

About 4-[[(1S,2R,4R)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1,3-dihydroindol-2-one

4-[[(1S,2R,4R)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1,3-dihydroindol-2-one (PubChem CID 58973192) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 4-[[(1S,2R,4R)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name4-[[(1S,2R,4R)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1,3-dihydroindol-2-one
PubChem CID58973192
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name4-[[(1S,2R,4R)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1,3-dihydroindol-2-one
SMILESCC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c2CC(=O)N3)c2cc(C(C)C)cc(O)c21
InChIInChI=1S/C24H27F3N2O3/c1-4-13-11-23(32,24(25,26)27)22(16-8-14(12(2)3)9-19(30)21(13)16)29-18-7-5-6-17-15(18)10-20(31)28-17/h5-9,12-13,22,29-30,32H,4,10-11H2,1-3H3,(H,28,31)/t13-,22+,23-/m1/s1
InChIKeySQNABIKOECLCLT-RSOXZXONSA-N
XLogP5.35
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[(1S,2R,4R)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1,3-dihydroindol-2-one with MolForge

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Related Compounds

5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 58973209
5-[[(2R,4R)-7-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 143538093
5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-7-fluoro-1H-quinolin-2-one
CID 58973278
5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 58973200
5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 58973193
5-[[(1S,2R,4R)-7-chloro-4-ethyl-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 71168578
5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one
CID 66969485
5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one
CID 66969440
5-[[(1S,2S,4R)-7-chloro-4-ethyl-2,5-dihydroxy-6-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one
CID 66969669
8-ethyl-3-fluoro-5-[(8-fluoro-2-oxo-1H-quinolin-5-yl)amino]-1,6-dihydroxy-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile
CID 66969017
3-chloro-8-ethyl-2-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 66968823
5-[[(1R,2S,4S)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 66969350

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R,4R)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1,3-dihydroindol-2-one?
The IUPAC name of 4-[[(1S,2R,4R)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1,3-dihydroindol-2-one (CID 58973192) is 4-[[(1S,2R,4R)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 4-[[(1S,2R,4R)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 4-[[(1S,2R,4R)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1,3-dihydroindol-2-one is CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c2CC(=O)N3)c2cc(C(C)C)cc(O)c21.
What is the InChIKey of 4-[[(1S,2R,4R)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1,3-dihydroindol-2-one?
The InChIKey is SQNABIKOECLCLT-RSOXZXONSA-N. The full InChI is InChI=1S/C24H27F3N2O3/c1-4-13-11-23(32,24(25,26)27)22(16-8-14(12(2)3)9-19(30)21(13)16)29-18-7-5-6-17-15(18)10-20(31)28-17/h5-9,12-13,22,29-30,32H,4,10-11H2,1-3H3,(H,28,31)/t13-,22+,23-/m1/s1.
What are the key properties of 4-[[(1S,2R,4R)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1,3-dihydroindol-2-one?
4-[[(1S,2R,4R)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1,3-dihydroindol-2-one has a molecular weight of 448.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R,4R)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 58973192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).