[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate

C26H33FN4O2 — CID 91115132

IUPAC[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate
SMILESC[C@@H](CN1CCc2cc(F)ccc21)OC(=O)N[C@H](Cn1cnc2ccccc21)CC(C)(C)C
InChIInChI=1S/C26H33FN4O2/c1-18(15-30-12-11-19-13-20(27)9-10-23(19)30)33-25(32)29-21(14-26(2,3)4)16-31-17-28-22-7-5-6-8-24(22)31/h5-10,13,17-18,21H,11-12,14-16H2,1-4H3,(H,29,32)/t18-,21-/m0/s1
InChIKeyCOEWWZQFSSQQAX-RXVVDRJESA-N
MW452.57 g/mol
LogP5.16
Rot. Bonds7

About [(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate

[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate (PubChem CID 91115132) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is [(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Name[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate
PubChem CID91115132
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC Name[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate
SMILESC[C@@H](CN1CCc2cc(F)ccc21)OC(=O)N[C@H](Cn1cnc2ccccc21)CC(C)(C)C
InChIInChI=1S/C26H33FN4O2/c1-18(15-30-12-11-19-13-20(27)9-10-23(19)30)33-25(32)29-21(14-26(2,3)4)16-31-17-28-22-7-5-6-8-24(22)31/h5-10,13,17-18,21H,11-12,14-16H2,1-4H3,(H,29,32)/t18-,21-/m0/s1
InChIKeyCOEWWZQFSSQQAX-RXVVDRJESA-N
XLogP5.16
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of [(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate (CID 91115132) is [(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for [(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for [(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate is C[C@@H](CN1CCc2cc(F)ccc21)OC(=O)N[C@H](Cn1cnc2ccccc21)CC(C)(C)C.
What is the InChIKey of [(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate?
The InChIKey is COEWWZQFSSQQAX-RXVVDRJESA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-18(15-30-12-11-19-13-20(27)9-10-23(19)30)33-25(32)29-21(14-26(2,3)4)16-31-17-28-22-7-5-6-8-24(22)31/h5-10,13,17-18,21H,11-12,14-16H2,1-4H3,(H,29,32)/t18-,21-/m0/s1.
What are the key properties of [(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate?
[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate has a molecular weight of 452.57 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 91115132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).