2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol

C21H27N3OS — CID 30852132

IUPAC2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
SMILESCn1cc(CN2CCN(Cc3ccsc3)[C@@H](CCO)C2)c2ccccc21
InChIInChI=1S/C21H27N3OS/c1-22-13-18(20-4-2-3-5-21(20)22)14-23-8-9-24(19(15-23)6-10-25)12-17-7-11-26-16-17/h2-5,7,11,13,16,19,25H,6,8-10,12,14-15H2,1H3/t19-/m0/s1
InChIKeyFSLMLNWLHZLVRG-IBGZPJMESA-N
MW369.53 g/mol
LogP3.31
Rot. Bonds6

About 2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol

2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (PubChem CID 30852132) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
PubChem CID30852132
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
SMILESCn1cc(CN2CCN(Cc3ccsc3)[C@@H](CCO)C2)c2ccccc21
InChIInChI=1S/C21H27N3OS/c1-22-13-18(20-4-2-3-5-21(20)22)14-23-8-9-24(19(15-23)6-10-25)12-17-7-11-26-16-17/h2-5,7,11,13,16,19,25H,6,8-10,12,14-15H2,1H3/t19-/m0/s1
InChIKeyFSLMLNWLHZLVRG-IBGZPJMESA-N
XLogP3.31
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-[(2-fluorophenyl)methyl]-4-[(1-methylindol-3-yl)methyl]piperazin-2-yl]ethanol
CID 29021714
2-[(2R)-1-[(2-fluorophenyl)methyl]-4-[(1-methylindol-3-yl)methyl]piperazin-2-yl]ethanol
CID 51907395
4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol
CID 45187791
2-[(2S)-1-(thiophen-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51634081
2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51634112
2-[4-(1-benzofuran-2-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 45213908
2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 28958065
2-[4-(1H-benzimidazol-2-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 45186034
3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one
CID 30733320
2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51630860
2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30868105
1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-amine
CID 55030033

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (CID 30852132) is 2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is Cn1cc(CN2CCN(Cc3ccsc3)[C@@H](CCO)C2)c2ccccc21.
What is the InChIKey of 2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The InChIKey is FSLMLNWLHZLVRG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3OS/c1-22-13-18(20-4-2-3-5-21(20)22)14-23-8-9-24(19(15-23)6-10-25)12-17-7-11-26-16-17/h2-5,7,11,13,16,19,25H,6,8-10,12,14-15H2,1H3/t19-/m0/s1.
What are the key properties of 2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol has a molecular weight of 369.53 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 30852132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).