[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium

C24H32N3OS+ — CID 8645728

IUPAC[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
SMILESC[C@H]([NH2+]C[C@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C24H31N3OS/c1-17(24(28)27(2)18-9-4-3-5-10-18)25-16-21(23-13-8-14-29-23)20-15-26-22-12-7-6-11-19(20)22/h6-8,11-15,17-18,21,25-26H,3-5,9-10,16H2,1-2H3/p+1/t17-,21-/m0/s1
InChIKeyYPCUPDIQXDJADY-UWJYYQICSA-O
MW410.61 g/mol
LogP4.10
Rot. Bonds7

About [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium

[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium (PubChem CID 8645728) has the molecular formula C24H32N3OS+ and a molecular weight of 410.61 g/mol. Its IUPAC name is [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
PubChem CID8645728
Molecular FormulaC24H32N3OS+
Molecular Weight410.61 g/mol
Exact Mass410.23
IUPAC Name[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
SMILESC[C@H]([NH2+]C[C@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C24H31N3OS/c1-17(24(28)27(2)18-9-4-3-5-10-18)25-16-21(23-13-8-14-29-23)20-15-26-22-12-7-6-11-19(20)22/h6-8,11-15,17-18,21,25-26H,3-5,9-10,16H2,1-2H3/p+1/t17-,21-/m0/s1
InChIKeyYPCUPDIQXDJADY-UWJYYQICSA-O
XLogP4.10
TPSA52.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
CID 8645722
[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
CID 8645734
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
CID 8645699
[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
CID 8645797
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
CID 8645786
(4R)-4-(1H-indol-3-yl)-4-thiophen-2-ylbutan-2-one
CID 102274489
(2R)-N-cyclohexyl-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-N-methylpropanamide
CID 8645004
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]azanium
CID 8645346
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 42904642
(2S)-2-amino-N-cyclohexyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 119955571
[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
CID 8645405
[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
CID 8645400

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium?
The IUPAC name of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium (CID 8645728) is [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium.
What is the SMILES notation for [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium?
The canonical SMILES for [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium is C[C@H]([NH2+]C[C@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)N(C)C1CCCCC1.
What is the InChIKey of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium?
The InChIKey is YPCUPDIQXDJADY-UWJYYQICSA-O. The full InChI is InChI=1S/C24H31N3OS/c1-17(24(28)27(2)18-9-4-3-5-10-18)25-16-21(23-13-8-14-29-23)20-15-26-22-12-7-6-11-19(20)22/h6-8,11-15,17-18,21,25-26H,3-5,9-10,16H2,1-2H3/p+1/t17-,21-/m0/s1.
What are the key properties of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium?
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium has a molecular weight of 410.61 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium is sourced from PubChem (CID 8645728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).