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

C25H38FN3O3 — CID 23648383

IUPAC[(2S)-3-cyclohexyl-1-(dimethylamino)-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)N(C)C
InChIInChI=1S/C25H38FN3O3/c1-17(15-29-16-25(2,3)20-14-19(26)11-12-21(20)29)27-24(31)32-22(23(30)28(4)5)13-18-9-7-6-8-10-18/h11-12,14,17-18,22H,6-10,13,15-16H2,1-5H3,(H,27,31)/t17-,22-/m0/s1
InChIKeyTVEYMJJVQHTJRY-JTSKRJEESA-N
MW447.60 g/mol
LogP4.47
Rot. Bonds7

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

[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate (PubChem CID 23648383) has the molecular formula C25H38FN3O3 and a molecular weight of 447.60 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-1-(dimethylamino)-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)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate
PubChem CID23648383
Molecular FormulaC25H38FN3O3
Molecular Weight447.60 g/mol
Exact Mass447.29
IUPAC Name[(2S)-3-cyclohexyl-1-(dimethylamino)-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)N(C)C
InChIInChI=1S/C25H38FN3O3/c1-17(15-29-16-25(2,3)20-14-19(26)11-12-21(20)29)27-24(31)32-22(23(30)28(4)5)13-18-9-7-6-8-10-18/h11-12,14,17-18,22H,6-10,13,15-16H2,1-5H3,(H,27,31)/t17-,22-/m0/s1
InChIKeyTVEYMJJVQHTJRY-JTSKRJEESA-N
XLogP4.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyclohexyl-1-(dimethylamino)-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)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate (CID 23648383) is [(2S)-3-cyclohexyl-1-(dimethylamino)-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)-3-cyclohexyl-1-(dimethylamino)-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)-3-cyclohexyl-1-(dimethylamino)-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)N(C)C.
What is the InChIKey of [(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate?
The InChIKey is TVEYMJJVQHTJRY-JTSKRJEESA-N. The full InChI is InChI=1S/C25H38FN3O3/c1-17(15-29-16-25(2,3)20-14-19(26)11-12-21(20)29)27-24(31)32-22(23(30)28(4)5)13-18-9-7-6-8-10-18/h11-12,14,17-18,22H,6-10,13,15-16H2,1-5H3,(H,27,31)/t17-,22-/m0/s1.
What are the key properties of [(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate?
[(2S)-3-cyclohexyl-1-(dimethylamino)-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 447.60 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyclohexyl-1-(dimethylamino)-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 23648383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).