3-[(4-methoxyphenyl)diazenyl]-1,2-dimethyl-4-(piperidin-1-ylmethyl)indol-5-ol;hydrochloride

C23H29ClN4O2 — CID 52997411

IUPAC3-[(4-methoxyphenyl)diazenyl]-1,2-dimethyl-4-(piperidin-1-ylmethyl)indol-5-ol;hydrochloride
SMILESCOc1ccc(/N=N/c2c(C)n(C)c3ccc(O)c(CN4CCCCC4)c23)cc1.Cl
InChIInChI=1S/C23H28N4O2.ClH/c1-16-23(25-24-17-7-9-18(29-3)10-8-17)22-19(15-27-13-5-4-6-14-27)21(28)12-11-20(22)26(16)2;/h7-12,28H,4-6,13-15H2,1-3H3;1H/b25-24+;
InChIKeyDNSGKCRCTKUMCL-QREUMGABSA-N
MW428.96 g/mol
LogP6.02
Rot. Bonds5

About 3-[(4-methoxyphenyl)diazenyl]-1,2-dimethyl-4-(piperidin-1-ylmethyl)indol-5-ol;hydrochloride

3-[(4-methoxyphenyl)diazenyl]-1,2-dimethyl-4-(piperidin-1-ylmethyl)indol-5-ol;hydrochloride (PubChem CID 52997411) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)diazenyl]-1,2-dimethyl-4-(piperidin-1-ylmethyl)indol-5-ol;hydrochloride.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)diazenyl]-1,2-dimethyl-4-(piperidin-1-ylmethyl)indol-5-ol;hydrochloride
PubChem CID52997411
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name3-[(4-methoxyphenyl)diazenyl]-1,2-dimethyl-4-(piperidin-1-ylmethyl)indol-5-ol;hydrochloride
SMILESCOc1ccc(/N=N/c2c(C)n(C)c3ccc(O)c(CN4CCCCC4)c23)cc1.Cl
InChIInChI=1S/C23H28N4O2.ClH/c1-16-23(25-24-17-7-9-18(29-3)10-8-17)22-19(15-27-13-5-4-6-14-27)21(28)12-11-20(22)26(16)2;/h7-12,28H,4-6,13-15H2,1-3H3;1H/b25-24+;
InChIKeyDNSGKCRCTKUMCL-QREUMGABSA-N
XLogP6.02
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)diazenyl]-1,2-dimethyl-4-(piperidin-1-ylmethyl)indol-5-ol;hydrochloride?
The IUPAC name of 3-[(4-methoxyphenyl)diazenyl]-1,2-dimethyl-4-(piperidin-1-ylmethyl)indol-5-ol;hydrochloride (CID 52997411) is 3-[(4-methoxyphenyl)diazenyl]-1,2-dimethyl-4-(piperidin-1-ylmethyl)indol-5-ol;hydrochloride.
What is the SMILES notation for 3-[(4-methoxyphenyl)diazenyl]-1,2-dimethyl-4-(piperidin-1-ylmethyl)indol-5-ol;hydrochloride?
The canonical SMILES for 3-[(4-methoxyphenyl)diazenyl]-1,2-dimethyl-4-(piperidin-1-ylmethyl)indol-5-ol;hydrochloride is COc1ccc(/N=N/c2c(C)n(C)c3ccc(O)c(CN4CCCCC4)c23)cc1.Cl.
What is the InChIKey of 3-[(4-methoxyphenyl)diazenyl]-1,2-dimethyl-4-(piperidin-1-ylmethyl)indol-5-ol;hydrochloride?
The InChIKey is DNSGKCRCTKUMCL-QREUMGABSA-N. The full InChI is InChI=1S/C23H28N4O2.ClH/c1-16-23(25-24-17-7-9-18(29-3)10-8-17)22-19(15-27-13-5-4-6-14-27)21(28)12-11-20(22)26(16)2;/h7-12,28H,4-6,13-15H2,1-3H3;1H/b25-24+;.
What are the key properties of 3-[(4-methoxyphenyl)diazenyl]-1,2-dimethyl-4-(piperidin-1-ylmethyl)indol-5-ol;hydrochloride?
3-[(4-methoxyphenyl)diazenyl]-1,2-dimethyl-4-(piperidin-1-ylmethyl)indol-5-ol;hydrochloride has a molecular weight of 428.96 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)diazenyl]-1,2-dimethyl-4-(piperidin-1-ylmethyl)indol-5-ol;hydrochloride is sourced from PubChem (CID 52997411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).