2-[4-[[3-chloro-2-(4-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]-N-ethylethanamine

C33H33ClN2O2 — CID 139336520

IUPAC2-[4-[[3-chloro-2-(4-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]-N-ethylethanamine
SMILESCCNCCc1ccc(Cn2c(-c3ccc(OC)cc3)c(Cl)c3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C33H33ClN2O2/c1-3-35-20-19-24-9-11-25(12-10-24)22-36-31-18-17-29(38-23-26-7-5-4-6-8-26)21-30(31)32(34)33(36)27-13-15-28(37-2)16-14-27/h4-18,21,35H,3,19-20,22-23H2,1-2H3
InChIKeyQNZRFUBPVOUYCS-UHFFFAOYSA-N
MW525.09 g/mol
LogP7.75
Rot. Bonds11

About 2-[4-[[3-chloro-2-(4-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]-N-ethylethanamine

2-[4-[[3-chloro-2-(4-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]-N-ethylethanamine (PubChem CID 139336520) has the molecular formula C33H33ClN2O2 and a molecular weight of 525.09 g/mol. Its IUPAC name is 2-[4-[[3-chloro-2-(4-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[4-[[3-chloro-2-(4-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]-N-ethylethanamine
PubChem CID139336520
Molecular FormulaC33H33ClN2O2
Molecular Weight525.09 g/mol
Exact Mass524.22
IUPAC Name2-[4-[[3-chloro-2-(4-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]-N-ethylethanamine
SMILESCCNCCc1ccc(Cn2c(-c3ccc(OC)cc3)c(Cl)c3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C33H33ClN2O2/c1-3-35-20-19-24-9-11-25(12-10-24)22-36-31-18-17-29(38-23-26-7-5-4-6-8-26)21-30(31)32(34)33(36)27-13-15-28(37-2)16-14-27/h4-18,21,35H,3,19-20,22-23H2,1-2H3
InChIKeyQNZRFUBPVOUYCS-UHFFFAOYSA-N
XLogP7.75
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.09
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[4-[[3-chloro-2-(4-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]-N-ethylethanamine?
The IUPAC name of 2-[4-[[3-chloro-2-(4-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]-N-ethylethanamine (CID 139336520) is 2-[4-[[3-chloro-2-(4-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]-N-ethylethanamine.
What is the SMILES notation for 2-[4-[[3-chloro-2-(4-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]-N-ethylethanamine?
The canonical SMILES for 2-[4-[[3-chloro-2-(4-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]-N-ethylethanamine is CCNCCc1ccc(Cn2c(-c3ccc(OC)cc3)c(Cl)c3cc(OCc4ccccc4)ccc32)cc1.
What is the InChIKey of 2-[4-[[3-chloro-2-(4-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]-N-ethylethanamine?
The InChIKey is QNZRFUBPVOUYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN2O2/c1-3-35-20-19-24-9-11-25(12-10-24)22-36-31-18-17-29(38-23-26-7-5-4-6-8-26)21-30(31)32(34)33(36)27-13-15-28(37-2)16-14-27/h4-18,21,35H,3,19-20,22-23H2,1-2H3.
What are the key properties of 2-[4-[[3-chloro-2-(4-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]-N-ethylethanamine?
2-[4-[[3-chloro-2-(4-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]-N-ethylethanamine has a molecular weight of 525.09 g/mol, XLogP of 7.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-chloro-2-(4-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]-N-ethylethanamine is sourced from PubChem (CID 139336520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).