(2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one

C29H32N4OS — CID 130453905

IUPAC(2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESCc1ccc(Sc2ccccc2N2CCN(C(=O)[C@@H](N)Cc3c[nH]c4ccccc34)CC2)c(C)c1
InChIInChI=1S/C29H32N4OS/c1-20-11-12-27(21(2)17-20)35-28-10-6-5-9-26(28)32-13-15-33(16-14-32)29(34)24(30)18-22-19-31-25-8-4-3-7-23(22)25/h3-12,17,19,24,31H,13-16,18,30H2,1-2H3/t24-/m0/s1
InChIKeyIBZRDNCWWWKRFU-DEOSSOPVSA-N
MW484.67 g/mol
LogP5.15
Rot. Bonds6

About (2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one

(2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one (PubChem CID 130453905) has the molecular formula C29H32N4OS and a molecular weight of 484.67 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
PubChem CID130453905
Molecular FormulaC29H32N4OS
Molecular Weight484.67 g/mol
Exact Mass484.23
IUPAC Name(2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESCc1ccc(Sc2ccccc2N2CCN(C(=O)[C@@H](N)Cc3c[nH]c4ccccc34)CC2)c(C)c1
InChIInChI=1S/C29H32N4OS/c1-20-11-12-27(21(2)17-20)35-28-10-6-5-9-26(28)32-13-15-33(16-14-32)29(34)24(30)18-22-19-31-25-8-4-3-7-23(22)25/h3-12,17,19,24,31H,13-16,18,30H2,1-2H3/t24-/m0/s1
InChIKeyIBZRDNCWWWKRFU-DEOSSOPVSA-N
XLogP5.15
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 770507
(2S)-2-amino-3-(1H-indol-3-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119956430
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 22691497
(2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 106313879
(2R)-2-amino-3-(1H-indol-3-yl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 104921233
(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119956827
2-amino-3-(5-methyl-1H-indol-3-yl)-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one
CID 70342928
(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957177
1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 119956056
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid
CID 118277120
bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid
CID 172741870

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one (CID 130453905) is (2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one is Cc1ccc(Sc2ccccc2N2CCN(C(=O)[C@@H](N)Cc3c[nH]c4ccccc34)CC2)c(C)c1.
What is the InChIKey of (2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is IBZRDNCWWWKRFU-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32N4OS/c1-20-11-12-27(21(2)17-20)35-28-10-6-5-9-26(28)32-13-15-33(16-14-32)29(34)24(30)18-22-19-31-25-8-4-3-7-23(22)25/h3-12,17,19,24,31H,13-16,18,30H2,1-2H3/t24-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
(2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 484.67 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 130453905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).