4-[2-[[6-amino-9-(5-phenylpentyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]ethyl]phenol;hydrochloride

C31H37ClN2O2 — CID 46888600

IUPAC4-[2-[[6-amino-9-(5-phenylpentyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]ethyl]phenol;hydrochloride
SMILESCl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
InChIInChI=1S/C31H36N2O2.ClH/c32-25-12-16-30-28(21-25)29-22-27(35-20-18-24-10-13-26(34)14-11-24)15-17-31(29)33(30)19-6-2-5-9-23-7-3-1-4-8-23;/h1,3-4,7-8,10-11,13-15,17,22,25,34H,2,5-6,9,12,16,18-21,32H2;1H
InChIKeyBTJJEXVAJXBFPA-UHFFFAOYSA-N
MW505.10 g/mol
LogP6.62
Rot. Bonds10

About 4-[2-[[6-amino-9-(5-phenylpentyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]ethyl]phenol;hydrochloride

4-[2-[[6-amino-9-(5-phenylpentyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]ethyl]phenol;hydrochloride (PubChem CID 46888600) has the molecular formula C31H37ClN2O2 and a molecular weight of 505.10 g/mol. Its IUPAC name is 4-[2-[[6-amino-9-(5-phenylpentyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]ethyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[2-[[6-amino-9-(5-phenylpentyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]ethyl]phenol;hydrochloride
PubChem CID46888600
Molecular FormulaC31H37ClN2O2
Molecular Weight505.10 g/mol
Exact Mass504.25
IUPAC Name4-[2-[[6-amino-9-(5-phenylpentyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]ethyl]phenol;hydrochloride
SMILESCl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
InChIInChI=1S/C31H36N2O2.ClH/c32-25-12-16-30-28(21-25)29-22-27(35-20-18-24-10-13-26(34)14-11-24)15-17-31(29)33(30)19-6-2-5-9-23-7-3-1-4-8-23;/h1,3-4,7-8,10-11,13-15,17,22,25,34H,2,5-6,9,12,16,18-21,32H2;1H
InChIKeyBTJJEXVAJXBFPA-UHFFFAOYSA-N
XLogP6.62
TPSA60.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.10
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-amino-9-(5-phenylpentyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]ethyl]phenol;hydrochloride?
The IUPAC name of 4-[2-[[6-amino-9-(5-phenylpentyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]ethyl]phenol;hydrochloride (CID 46888600) is 4-[2-[[6-amino-9-(5-phenylpentyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]ethyl]phenol;hydrochloride.
What is the SMILES notation for 4-[2-[[6-amino-9-(5-phenylpentyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]ethyl]phenol;hydrochloride?
The canonical SMILES for 4-[2-[[6-amino-9-(5-phenylpentyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]ethyl]phenol;hydrochloride is Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1.
What is the InChIKey of 4-[2-[[6-amino-9-(5-phenylpentyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]ethyl]phenol;hydrochloride?
The InChIKey is BTJJEXVAJXBFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O2.ClH/c32-25-12-16-30-28(21-25)29-22-27(35-20-18-24-10-13-26(34)14-11-24)15-17-31(29)33(30)19-6-2-5-9-23-7-3-1-4-8-23;/h1,3-4,7-8,10-11,13-15,17,22,25,34H,2,5-6,9,12,16,18-21,32H2;1H.
What are the key properties of 4-[2-[[6-amino-9-(5-phenylpentyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]ethyl]phenol;hydrochloride?
4-[2-[[6-amino-9-(5-phenylpentyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]ethyl]phenol;hydrochloride has a molecular weight of 505.10 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-amino-9-(5-phenylpentyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]ethyl]phenol;hydrochloride is sourced from PubChem (CID 46888600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).