3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride

C26H32ClN3O — CID 131720346

IUPAC3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride
SMILESCOc1ccc2[nH]cc(CCCCN3CCC(c4c[nH]c5ccccc45)CC3)c2c1.Cl
InChIInChI=1S/C26H31N3O.ClH/c1-30-21-9-10-26-23(16-21)20(17-27-26)6-4-5-13-29-14-11-19(12-15-29)24-18-28-25-8-3-2-7-22(24)25;/h2-3,7-10,16-19,27-28H,4-6,11-15H2,1H3;1H
InChIKeyNJEWSQBULBSVNK-UHFFFAOYSA-N
MW438.02 g/mol
LogP6.28
Rot. Bonds7

About 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride

3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride (PubChem CID 131720346) has the molecular formula C26H32ClN3O and a molecular weight of 438.02 g/mol. Its IUPAC name is 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride.

Molecular Properties

Compound Name3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride
PubChem CID131720346
Molecular FormulaC26H32ClN3O
Molecular Weight438.02 g/mol
Exact Mass437.22
IUPAC Name3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride
SMILESCOc1ccc2[nH]cc(CCCCN3CCC(c4c[nH]c5ccccc45)CC3)c2c1.Cl
InChIInChI=1S/C26H31N3O.ClH/c1-30-21-9-10-26-23(16-21)20(17-27-26)6-4-5-13-29-14-11-19(12-15-29)24-18-28-25-8-3-2-7-22(24)25;/h2-3,7-10,16-19,27-28H,4-6,11-15H2,1H3;1H
InChIKeyNJEWSQBULBSVNK-UHFFFAOYSA-N
XLogP6.28
TPSA44.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.02
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indol-5-ol
CID 21469424
7-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-5H-[1,3]dioxolo[4,5-f]indole
CID 21469370
[3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
CID 70412080
3-(1-butylpiperidin-4-yl)-1H-indole
CID 21135948
3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72735021
3-[4-(3,6-dihydro-2H-pyridin-1-yl)butyl]-5-methoxy-1H-indole
CID 22364696
3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1H-indole;hydrochloride
CID 18001248
3-[3-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72734844
3-[3-[3-(3-methoxyphenyl)piperidin-1-yl]propyl]-1H-indole
CID 70046463
3-[3-[4-(5-methoxy-1H-indol-2-yl)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid
CID 22364674
N-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide
CID 22909402
5-methoxy-3-[(1-methylazetidin-2-yl)methyl]-1H-indole
CID 19970245

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride?
The IUPAC name of 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride (CID 131720346) is 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride.
What is the SMILES notation for 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride?
The canonical SMILES for 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride is COc1ccc2[nH]cc(CCCCN3CCC(c4c[nH]c5ccccc45)CC3)c2c1.Cl.
What is the InChIKey of 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride?
The InChIKey is NJEWSQBULBSVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O.ClH/c1-30-21-9-10-26-23(16-21)20(17-27-26)6-4-5-13-29-14-11-19(12-15-29)24-18-28-25-8-3-2-7-22(24)25;/h2-3,7-10,16-19,27-28H,4-6,11-15H2,1H3;1H.
What are the key properties of 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride?
3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride has a molecular weight of 438.02 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride is sourced from PubChem (CID 131720346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).