N-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide

C21H23F3N2O3 — CID 92651778

IUPACN-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide
SMILESCCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2
InChIInChI=1S/C21H23F3N2O3/c1-2-3-12-17(28)25-20(21(22,23)24)18-15(10-7-11-16(18)27)26(19(20)29)13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H,25,28)/t20-/m0/s1
InChIKeyNFBOTQBBUAQFAB-FQEVSTJZSA-N
MW408.42 g/mol
LogP3.64
Rot. Bonds6

About N-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide

N-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide (PubChem CID 92651778) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide.

Molecular Properties

Compound NameN-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide
PubChem CID92651778
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC NameN-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide
SMILESCCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2
InChIInChI=1S/C21H23F3N2O3/c1-2-3-12-17(28)25-20(21(22,23)24)18-15(10-7-11-16(18)27)26(19(20)29)13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H,25,28)/t20-/m0/s1
InChIKeyNFBOTQBBUAQFAB-FQEVSTJZSA-N
XLogP3.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide?
The IUPAC name of N-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide (CID 92651778) is N-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide.
What is the SMILES notation for N-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide?
The canonical SMILES for N-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide is CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2.
What is the InChIKey of N-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide?
The InChIKey is NFBOTQBBUAQFAB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-2-3-12-17(28)25-20(21(22,23)24)18-15(10-7-11-16(18)27)26(19(20)29)13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H,25,28)/t20-/m0/s1.
What are the key properties of N-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide?
N-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide has a molecular weight of 408.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide is sourced from PubChem (CID 92651778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).