2-[(3S)-4-fluoro-3-methyl-3-[5-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C27H30F4N4O3 — CID 176975251

IUPAC2-[(3S)-4-fluoro-3-methyl-3-[5-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CC(CC[C@]1(C)C(=O)N(CC(=O)NCC(F)(F)F)c2cccc(F)c21)Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C27H30F4N4O3/c1-16(2)11-18(38-19-12-17-8-10-32-24(17)33-13-19)7-9-26(3)23-20(28)5-4-6-21(23)35(25(26)37)14-22(36)34-15-27(29,30)31/h4-6,8,10,12-13,16,18H,7,9,11,14-15H2,1-3H3,(H,32,33)(H,34,36)/t18?,26-/m0/s1
InChIKeyAUSOFEULAKMUEU-IHZSNKTASA-N
MW534.55 g/mol
LogP5.26
Rot. Bonds10

About 2-[(3S)-4-fluoro-3-methyl-3-[5-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[(3S)-4-fluoro-3-methyl-3-[5-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 176975251) has the molecular formula C27H30F4N4O3 and a molecular weight of 534.55 g/mol. Its IUPAC name is 2-[(3S)-4-fluoro-3-methyl-3-[5-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-4-fluoro-3-methyl-3-[5-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID176975251
Molecular FormulaC27H30F4N4O3
Molecular Weight534.55 g/mol
Exact Mass534.23
IUPAC Name2-[(3S)-4-fluoro-3-methyl-3-[5-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CC(CC[C@]1(C)C(=O)N(CC(=O)NCC(F)(F)F)c2cccc(F)c21)Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C27H30F4N4O3/c1-16(2)11-18(38-19-12-17-8-10-32-24(17)33-13-19)7-9-26(3)23-20(28)5-4-6-21(23)35(25(26)37)14-22(36)34-15-27(29,30)31/h4-6,8,10,12-13,16,18H,7,9,11,14-15H2,1-3H3,(H,32,33)(H,34,36)/t18?,26-/m0/s1
InChIKeyAUSOFEULAKMUEU-IHZSNKTASA-N
XLogP5.26
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-4-fluoro-3-methyl-3-[5-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-fluoro-3-methyl-3-[5-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(3S)-4-fluoro-3-methyl-3-[5-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 176975251) is 2-[(3S)-4-fluoro-3-methyl-3-[5-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(3S)-4-fluoro-3-methyl-3-[5-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(3S)-4-fluoro-3-methyl-3-[5-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is CC(C)CC(CC[C@]1(C)C(=O)N(CC(=O)NCC(F)(F)F)c2cccc(F)c21)Oc1cnc2[nH]ccc2c1.
What is the InChIKey of 2-[(3S)-4-fluoro-3-methyl-3-[5-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is AUSOFEULAKMUEU-IHZSNKTASA-N. The full InChI is InChI=1S/C27H30F4N4O3/c1-16(2)11-18(38-19-12-17-8-10-32-24(17)33-13-19)7-9-26(3)23-20(28)5-4-6-21(23)35(25(26)37)14-22(36)34-15-27(29,30)31/h4-6,8,10,12-13,16,18H,7,9,11,14-15H2,1-3H3,(H,32,33)(H,34,36)/t18?,26-/m0/s1.
What are the key properties of 2-[(3S)-4-fluoro-3-methyl-3-[5-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(3S)-4-fluoro-3-methyl-3-[5-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 534.55 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-fluoro-3-methyl-3-[5-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 176975251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).