N-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine

C29H39N3O2S — CID 141141031

IUPACN-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine
SMILESCCc1ccc(-c2ccc3[nH]cc(C4CCN(S(=O)(=O)CCCNC5CCCC5)CC4)c3c2)cc1
InChIInChI=1S/C29H39N3O2S/c1-2-22-8-10-23(11-9-22)25-12-13-29-27(20-25)28(21-31-29)24-14-17-32(18-15-24)35(33,34)19-5-16-30-26-6-3-4-7-26/h8-13,20-21,24,26,30-31H,2-7,14-19H2,1H3
InChIKeyDGGWTHNGJLYNLR-UHFFFAOYSA-N
MW493.72 g/mol
LogP5.83
Rot. Bonds9

About N-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine

N-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine (PubChem CID 141141031) has the molecular formula C29H39N3O2S and a molecular weight of 493.72 g/mol. Its IUPAC name is N-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine.

Molecular Properties

Compound NameN-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine
PubChem CID141141031
Molecular FormulaC29H39N3O2S
Molecular Weight493.72 g/mol
Exact Mass493.28
IUPAC NameN-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine
SMILESCCc1ccc(-c2ccc3[nH]cc(C4CCN(S(=O)(=O)CCCNC5CCCC5)CC4)c3c2)cc1
InChIInChI=1S/C29H39N3O2S/c1-2-22-8-10-23(11-9-22)25-12-13-29-27(20-25)28(21-31-29)24-14-17-32(18-15-24)35(33,34)19-5-16-30-26-6-3-4-7-26/h8-13,20-21,24,26,30-31H,2-7,14-19H2,1H3
InChIKeyDGGWTHNGJLYNLR-UHFFFAOYSA-N
XLogP5.83
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine?
The IUPAC name of N-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine (CID 141141031) is N-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine.
What is the SMILES notation for N-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine?
The canonical SMILES for N-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine is CCc1ccc(-c2ccc3[nH]cc(C4CCN(S(=O)(=O)CCCNC5CCCC5)CC4)c3c2)cc1.
What is the InChIKey of N-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine?
The InChIKey is DGGWTHNGJLYNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2S/c1-2-22-8-10-23(11-9-22)25-12-13-29-27(20-25)28(21-31-29)24-14-17-32(18-15-24)35(33,34)19-5-16-30-26-6-3-4-7-26/h8-13,20-21,24,26,30-31H,2-7,14-19H2,1H3.
What are the key properties of N-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine?
N-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine has a molecular weight of 493.72 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine is sourced from PubChem (CID 141141031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).