N-[(2S)-4-(1H-indol-3-yl)butan-2-yl]-1-methylsulfonylpiperidin-4-amine

C18H27N3O2S — CID 95221627

IUPACN-[(2S)-4-(1H-indol-3-yl)butan-2-yl]-1-methylsulfonylpiperidin-4-amine
SMILESC[C@@H](CCc1c[nH]c2ccccc12)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H27N3O2S/c1-14(20-16-9-11-21(12-10-16)24(2,22)23)7-8-15-13-19-18-6-4-3-5-17(15)18/h3-6,13-14,16,19-20H,7-12H2,1-2H3/t14-/m0/s1
InChIKeyTXOSGVWRPLUAGI-AWEZNQCLSA-N
MW349.50 g/mol
LogP2.50
Rot. Bonds6

About N-[(2S)-4-(1H-indol-3-yl)butan-2-yl]-1-methylsulfonylpiperidin-4-amine

N-[(2S)-4-(1H-indol-3-yl)butan-2-yl]-1-methylsulfonylpiperidin-4-amine (PubChem CID 95221627) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-[(2S)-4-(1H-indol-3-yl)butan-2-yl]-1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(2S)-4-(1H-indol-3-yl)butan-2-yl]-1-methylsulfonylpiperidin-4-amine
PubChem CID95221627
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-[(2S)-4-(1H-indol-3-yl)butan-2-yl]-1-methylsulfonylpiperidin-4-amine
SMILESC[C@@H](CCc1c[nH]c2ccccc12)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H27N3O2S/c1-14(20-16-9-11-21(12-10-16)24(2,22)23)7-8-15-13-19-18-6-4-3-5-17(15)18/h3-6,13-14,16,19-20H,7-12H2,1-2H3/t14-/m0/s1
InChIKeyTXOSGVWRPLUAGI-AWEZNQCLSA-N
XLogP2.50
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]cyclopropanamine
CID 95732551
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 878346
N-[1-(2-methylsulfanylphenyl)propan-2-yl]-1-methylsulfonylpiperidin-4-amine
CID 86787422
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
CID 29136158
4-[(1-methylsulfonylpiperidin-4-yl)amino]pentan-1-ol
CID 113262654
3-(1H-indol-3-yl)-1-methylsulfonylpropan-1-ol
CID 57297566
4-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpiperazine-1-sulfonamide
CID 110608436
1H-indol-3-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91910292
1-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 27645744
(1S,5R)-3-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine
CID 126454153
N-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55663280
3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole
CID 113086472

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(1H-indol-3-yl)butan-2-yl]-1-methylsulfonylpiperidin-4-amine?
The IUPAC name of N-[(2S)-4-(1H-indol-3-yl)butan-2-yl]-1-methylsulfonylpiperidin-4-amine (CID 95221627) is N-[(2S)-4-(1H-indol-3-yl)butan-2-yl]-1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for N-[(2S)-4-(1H-indol-3-yl)butan-2-yl]-1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for N-[(2S)-4-(1H-indol-3-yl)butan-2-yl]-1-methylsulfonylpiperidin-4-amine is C[C@@H](CCc1c[nH]c2ccccc12)NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[(2S)-4-(1H-indol-3-yl)butan-2-yl]-1-methylsulfonylpiperidin-4-amine?
The InChIKey is TXOSGVWRPLUAGI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-14(20-16-9-11-21(12-10-16)24(2,22)23)7-8-15-13-19-18-6-4-3-5-17(15)18/h3-6,13-14,16,19-20H,7-12H2,1-2H3/t14-/m0/s1.
What are the key properties of N-[(2S)-4-(1H-indol-3-yl)butan-2-yl]-1-methylsulfonylpiperidin-4-amine?
N-[(2S)-4-(1H-indol-3-yl)butan-2-yl]-1-methylsulfonylpiperidin-4-amine has a molecular weight of 349.50 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(1H-indol-3-yl)butan-2-yl]-1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 95221627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).