[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate

C26H38FN3O3 — CID 23648384

IUPAC[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate
SMILESC[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCC1
InChIInChI=1S/C26H38FN3O3/c1-18(16-30-17-26(2,3)21-15-20(27)10-11-22(21)30)28-25(32)33-23(24(31)29-12-7-13-29)14-19-8-5-4-6-9-19/h10-11,15,18-19,23H,4-9,12-14,16-17H2,1-3H3,(H,28,32)/t18-,23-/m0/s1
InChIKeyAPMDVWNRFWPHLV-MBSDFSHPSA-N
MW459.61 g/mol
LogP4.61
Rot. Bonds7

About [(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate

[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate (PubChem CID 23648384) has the molecular formula C26H38FN3O3 and a molecular weight of 459.61 g/mol. Its IUPAC name is [(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Name[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate
PubChem CID23648384
Molecular FormulaC26H38FN3O3
Molecular Weight459.61 g/mol
Exact Mass459.29
IUPAC Name[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate
SMILESC[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCC1
InChIInChI=1S/C26H38FN3O3/c1-18(16-30-17-26(2,3)21-15-20(27)10-11-22(21)30)28-25(32)33-23(24(31)29-12-7-13-29)14-19-8-5-4-6-9-19/h10-11,15,18-19,23H,4-9,12-14,16-17H2,1-3H3,(H,28,32)/t18-,23-/m0/s1
InChIKeyAPMDVWNRFWPHLV-MBSDFSHPSA-N
XLogP4.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate?
The IUPAC name of [(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate (CID 23648384) is [(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate.
What is the SMILES notation for [(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate?
The canonical SMILES for [(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate is C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCC1.
What is the InChIKey of [(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate?
The InChIKey is APMDVWNRFWPHLV-MBSDFSHPSA-N. The full InChI is InChI=1S/C26H38FN3O3/c1-18(16-30-17-26(2,3)21-15-20(27)10-11-22(21)30)28-25(32)33-23(24(31)29-12-7-13-29)14-19-8-5-4-6-9-19/h10-11,15,18-19,23H,4-9,12-14,16-17H2,1-3H3,(H,28,32)/t18-,23-/m0/s1.
What are the key properties of [(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate?
[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate has a molecular weight of 459.61 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 23648384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).