1-[4-[[4-(5-ethyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]ethanethiol

C24H30N2S — CID 171500694

IUPAC1-[4-[[4-(5-ethyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]ethanethiol
SMILESCCc1ccc2[nH]cc(C3CCN(Cc4ccc(C(C)S)cc4)CC3)c2c1
InChIInChI=1S/C24H30N2S/c1-3-18-6-9-24-22(14-18)23(15-25-24)21-10-12-26(13-11-21)16-19-4-7-20(8-5-19)17(2)27/h4-9,14-15,17,21,25,27H,3,10-13,16H2,1-2H3
InChIKeyMBLVKNFXDKRSND-UHFFFAOYSA-N
MW378.59 g/mol
LogP6.10
Rot. Bonds5

About 1-[4-[[4-(5-ethyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]ethanethiol

1-[4-[[4-(5-ethyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]ethanethiol (PubChem CID 171500694) has the molecular formula C24H30N2S and a molecular weight of 378.59 g/mol. Its IUPAC name is 1-[4-[[4-(5-ethyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]ethanethiol.

Molecular Properties

Compound Name1-[4-[[4-(5-ethyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]ethanethiol
PubChem CID171500694
Molecular FormulaC24H30N2S
Molecular Weight378.59 g/mol
Exact Mass378.21
IUPAC Name1-[4-[[4-(5-ethyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]ethanethiol
SMILESCCc1ccc2[nH]cc(C3CCN(Cc4ccc(C(C)S)cc4)CC3)c2c1
InChIInChI=1S/C24H30N2S/c1-3-18-6-9-24-22(14-18)23(15-25-24)21-10-12-26(13-11-21)16-19-4-7-20(8-5-19)17(2)27/h4-9,14-15,17,21,25,27H,3,10-13,16H2,1-2H3
InChIKeyMBLVKNFXDKRSND-UHFFFAOYSA-N
XLogP6.10
TPSA19.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.59
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-fluoro-5-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoate
CID 69411468
5-methoxy-3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-1H-indole
CID 122140104
1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one
CID 113087458
1-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]pentan-3-one
CID 19971007
3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole
CID 141164181
N-[2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethylsulfanyl]methanamine
CID 134534889
5-ethyl-2-[[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole
CID 71925957
5-methoxy-3-(1-propan-2-ylpiperidin-4-yl)-1H-indole
CID 47538804
N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide
CID 4440
5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole
CID 15745344
3-(1-butylpiperidin-4-yl)-1H-indole
CID 21135948
3-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-N-sulfanylperoxypropan-1-amine;hydrochloride
CID 159347443

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(5-ethyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]ethanethiol?
The IUPAC name of 1-[4-[[4-(5-ethyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]ethanethiol (CID 171500694) is 1-[4-[[4-(5-ethyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]ethanethiol.
What is the SMILES notation for 1-[4-[[4-(5-ethyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]ethanethiol?
The canonical SMILES for 1-[4-[[4-(5-ethyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]ethanethiol is CCc1ccc2[nH]cc(C3CCN(Cc4ccc(C(C)S)cc4)CC3)c2c1.
What is the InChIKey of 1-[4-[[4-(5-ethyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]ethanethiol?
The InChIKey is MBLVKNFXDKRSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2S/c1-3-18-6-9-24-22(14-18)23(15-25-24)21-10-12-26(13-11-21)16-19-4-7-20(8-5-19)17(2)27/h4-9,14-15,17,21,25,27H,3,10-13,16H2,1-2H3.
What are the key properties of 1-[4-[[4-(5-ethyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]ethanethiol?
1-[4-[[4-(5-ethyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]ethanethiol has a molecular weight of 378.59 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(5-ethyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]ethanethiol is sourced from PubChem (CID 171500694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).