2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]indol-1-yl]-N-(3,3,3-trifluoro-2-methylpropyl)acetamide

C28H33F3N4O3 — CID 176975127

IUPAC2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]indol-1-yl]-N-(3,3,3-trifluoro-2-methylpropyl)acetamide
SMILESCCCC(CC[C@]1(C)C(=O)N(CC(=O)NCC(C)C(F)(F)F)c2ccccc21)Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C28H33F3N4O3/c1-4-7-20(38-21-14-19-11-13-32-25(19)34-16-21)10-12-27(3)22-8-5-6-9-23(22)35(26(27)37)17-24(36)33-15-18(2)28(29,30)31/h5-6,8-9,11,13-14,16,18,20H,4,7,10,12,15,17H2,1-3H3,(H,32,34)(H,33,36)/t18?,20?,27-/m0/s1
InChIKeySAVVQQSCVGITJF-KBVTYMBASA-N
MW530.59 g/mol
LogP5.51
Rot. Bonds11

About 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]indol-1-yl]-N-(3,3,3-trifluoro-2-methylpropyl)acetamide

2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]indol-1-yl]-N-(3,3,3-trifluoro-2-methylpropyl)acetamide (PubChem CID 176975127) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]indol-1-yl]-N-(3,3,3-trifluoro-2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]indol-1-yl]-N-(3,3,3-trifluoro-2-methylpropyl)acetamide
PubChem CID176975127
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC Name2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]indol-1-yl]-N-(3,3,3-trifluoro-2-methylpropyl)acetamide
SMILESCCCC(CC[C@]1(C)C(=O)N(CC(=O)NCC(C)C(F)(F)F)c2ccccc21)Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C28H33F3N4O3/c1-4-7-20(38-21-14-19-11-13-32-25(19)34-16-21)10-12-27(3)22-8-5-6-9-23(22)35(26(27)37)17-24(36)33-15-18(2)28(29,30)31/h5-6,8-9,11,13-14,16,18,20H,4,7,10,12,15,17H2,1-3H3,(H,32,34)(H,33,36)/t18?,20?,27-/m0/s1
InChIKeySAVVQQSCVGITJF-KBVTYMBASA-N
XLogP5.51
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]indol-1-yl]-N-(3,3,3-trifluoro-2-methylpropyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]indol-1-yl]-N-(3,3,3-trifluoro-2-methylpropyl)acetamide?
The IUPAC name of 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]indol-1-yl]-N-(3,3,3-trifluoro-2-methylpropyl)acetamide (CID 176975127) is 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]indol-1-yl]-N-(3,3,3-trifluoro-2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]indol-1-yl]-N-(3,3,3-trifluoro-2-methylpropyl)acetamide?
The canonical SMILES for 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]indol-1-yl]-N-(3,3,3-trifluoro-2-methylpropyl)acetamide is CCCC(CC[C@]1(C)C(=O)N(CC(=O)NCC(C)C(F)(F)F)c2ccccc21)Oc1cnc2[nH]ccc2c1.
What is the InChIKey of 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]indol-1-yl]-N-(3,3,3-trifluoro-2-methylpropyl)acetamide?
The InChIKey is SAVVQQSCVGITJF-KBVTYMBASA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-4-7-20(38-21-14-19-11-13-32-25(19)34-16-21)10-12-27(3)22-8-5-6-9-23(22)35(26(27)37)17-24(36)33-15-18(2)28(29,30)31/h5-6,8-9,11,13-14,16,18,20H,4,7,10,12,15,17H2,1-3H3,(H,32,34)(H,33,36)/t18?,20?,27-/m0/s1.
What are the key properties of 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]indol-1-yl]-N-(3,3,3-trifluoro-2-methylpropyl)acetamide?
2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]indol-1-yl]-N-(3,3,3-trifluoro-2-methylpropyl)acetamide has a molecular weight of 530.59 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)hexyl]indol-1-yl]-N-(3,3,3-trifluoro-2-methylpropyl)acetamide is sourced from PubChem (CID 176975127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).