N-[[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]methyl]butan-1-amine

C24H33N3O2S2 — CID 141164204

IUPACN-[[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]methyl]butan-1-amine
SMILESCCCCNCc1ccc(-c2ccc3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)s1
InChIInChI=1S/C24H33N3O2S2/c1-3-5-12-25-16-20-7-9-24(30-20)19-6-8-23-21(15-19)22(17-26-23)18-10-13-27(14-11-18)31(28,29)4-2/h6-9,15,17-18,25-26H,3-5,10-14,16H2,1-2H3
InChIKeyLBEOTECYBTYBJG-UHFFFAOYSA-N
MW459.68 g/mol
LogP5.32
Rot. Bonds9

About N-[[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]methyl]butan-1-amine

N-[[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]methyl]butan-1-amine (PubChem CID 141164204) has the molecular formula C24H33N3O2S2 and a molecular weight of 459.68 g/mol. Its IUPAC name is N-[[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]methyl]butan-1-amine
PubChem CID141164204
Molecular FormulaC24H33N3O2S2
Molecular Weight459.68 g/mol
Exact Mass459.20
IUPAC NameN-[[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]methyl]butan-1-amine
SMILESCCCCNCc1ccc(-c2ccc3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)s1
InChIInChI=1S/C24H33N3O2S2/c1-3-5-12-25-16-20-7-9-24(30-20)19-6-8-23-21(15-19)22(17-26-23)18-10-13-27(14-11-18)31(28,29)4-2/h6-9,15,17-18,25-26H,3-5,10-14,16H2,1-2H3
InChIKeyLBEOTECYBTYBJG-UHFFFAOYSA-N
XLogP5.32
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-3-yl]-N-methylmethanamine
CID 141164155
N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]pentanamide
CID 141164185
N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide
CID 141164206
N-[[4-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]cyclobutanamine
CID 141164136
1-[4-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]-N,N-dimethylmethanamine
CID 141164135
3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole
CID 141164181
N-ethyl-N-[[4-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]ethanamine
CID 141164179
N-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine
CID 141141031
5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole
CID 141141081
3-(1-butylsulfonylpiperidin-4-yl)-1H-indole
CID 84562582
4-[3-[4-(5-thiophen-2-yl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropyl]morpholine
CID 141141032
5-[5-(diethylaminomethyl)thiophen-2-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66723078

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]methyl]butan-1-amine?
The IUPAC name of N-[[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]methyl]butan-1-amine (CID 141164204) is N-[[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]methyl]butan-1-amine is CCCCNCc1ccc(-c2ccc3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)s1.
What is the InChIKey of N-[[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]methyl]butan-1-amine?
The InChIKey is LBEOTECYBTYBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S2/c1-3-5-12-25-16-20-7-9-24(30-20)19-6-8-23-21(15-19)22(17-26-23)18-10-13-27(14-11-18)31(28,29)4-2/h6-9,15,17-18,25-26H,3-5,10-14,16H2,1-2H3.
What are the key properties of N-[[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]methyl]butan-1-amine?
N-[[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]methyl]butan-1-amine has a molecular weight of 459.68 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]methyl]butan-1-amine is sourced from PubChem (CID 141164204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).