[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-bromo-1-methylindole-2-carboxylate

C18H21BrN2O3 — CID 94100173

IUPAC[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-bromo-1-methylindole-2-carboxylate
SMILESC[C@H](OC(=O)c1c(Br)c2ccccc2n1C)C(=O)NC1CCCC1
InChIInChI=1S/C18H21BrN2O3/c1-11(17(22)20-12-7-3-4-8-12)24-18(23)16-15(19)13-9-5-6-10-14(13)21(16)2/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,20,22)/t11-/m0/s1
InChIKeyAOLALSSTMZSQFY-NSHDSACASA-N
MW393.28 g/mol
LogP3.54
Rot. Bonds4

About [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-bromo-1-methylindole-2-carboxylate

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-bromo-1-methylindole-2-carboxylate (PubChem CID 94100173) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-bromo-1-methylindole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-bromo-1-methylindole-2-carboxylate
PubChem CID94100173
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-bromo-1-methylindole-2-carboxylate
SMILESC[C@H](OC(=O)c1c(Br)c2ccccc2n1C)C(=O)NC1CCCC1
InChIInChI=1S/C18H21BrN2O3/c1-11(17(22)20-12-7-3-4-8-12)24-18(23)16-15(19)13-9-5-6-10-14(13)21(16)2/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,20,22)/t11-/m0/s1
InChIKeyAOLALSSTMZSQFY-NSHDSACASA-N
XLogP3.54
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate
CID 46640535
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 2635124
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40730891
3-bromo-N-[4-(cyclopropylcarbamoylamino)phenyl]-1-methylindole-2-carboxamide
CID 55824808
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508641
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 3463336
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 42969499
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630770
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 47004055
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 2628765
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 37289545

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-bromo-1-methylindole-2-carboxylate?
The IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-bromo-1-methylindole-2-carboxylate (CID 94100173) is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-bromo-1-methylindole-2-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-bromo-1-methylindole-2-carboxylate?
The canonical SMILES for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-bromo-1-methylindole-2-carboxylate is C[C@H](OC(=O)c1c(Br)c2ccccc2n1C)C(=O)NC1CCCC1.
What is the InChIKey of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-bromo-1-methylindole-2-carboxylate?
The InChIKey is AOLALSSTMZSQFY-NSHDSACASA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-11(17(22)20-12-7-3-4-8-12)24-18(23)16-15(19)13-9-5-6-10-14(13)21(16)2/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,20,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-bromo-1-methylindole-2-carboxylate?
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-bromo-1-methylindole-2-carboxylate has a molecular weight of 393.28 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-bromo-1-methylindole-2-carboxylate is sourced from PubChem (CID 94100173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).