N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(ethylamino)ethyl]indol-4-yl]oxypropan-1-amine

C37H39ClF3N3O — CID 11319641

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(ethylamino)ethyl]indol-4-yl]oxypropan-1-amine
SMILESCCNCCn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21
InChIInChI=1S/C37H39ClF3N3O/c1-2-42-21-24-44-23-20-31-34(44)18-10-19-35(31)45-25-11-22-43(26-30-16-9-17-33(36(30)38)37(39,40)41)27-32(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-10,12-20,23,32,42H,2,11,21-22,24-27H2,1H3
InChIKeyOHAFSDZIGQBKRC-UHFFFAOYSA-N
MW634.19 g/mol
LogP9.03
Rot. Bonds15

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(ethylamino)ethyl]indol-4-yl]oxypropan-1-amine

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(ethylamino)ethyl]indol-4-yl]oxypropan-1-amine (PubChem CID 11319641) has the molecular formula C37H39ClF3N3O and a molecular weight of 634.19 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(ethylamino)ethyl]indol-4-yl]oxypropan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(ethylamino)ethyl]indol-4-yl]oxypropan-1-amine
PubChem CID11319641
Molecular FormulaC37H39ClF3N3O
Molecular Weight634.19 g/mol
Exact Mass633.27
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(ethylamino)ethyl]indol-4-yl]oxypropan-1-amine
SMILESCCNCCn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21
InChIInChI=1S/C37H39ClF3N3O/c1-2-42-21-24-44-23-20-31-34(44)18-10-19-35(31)45-25-11-22-43(26-30-16-9-17-33(36(30)38)37(39,40)41)27-32(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-10,12-20,23,32,42H,2,11,21-22,24-27H2,1H3
InChIKeyOHAFSDZIGQBKRC-UHFFFAOYSA-N
XLogP9.03
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.19
LogP ≤ 59.03
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 N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(ethylamino)ethyl]indol-4-yl]oxypropan-1-amine?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(ethylamino)ethyl]indol-4-yl]oxypropan-1-amine (CID 11319641) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(ethylamino)ethyl]indol-4-yl]oxypropan-1-amine.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(ethylamino)ethyl]indol-4-yl]oxypropan-1-amine?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(ethylamino)ethyl]indol-4-yl]oxypropan-1-amine is CCNCCn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(ethylamino)ethyl]indol-4-yl]oxypropan-1-amine?
The InChIKey is OHAFSDZIGQBKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClF3N3O/c1-2-42-21-24-44-23-20-31-34(44)18-10-19-35(31)45-25-11-22-43(26-30-16-9-17-33(36(30)38)37(39,40)41)27-32(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-10,12-20,23,32,42H,2,11,21-22,24-27H2,1H3.
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(ethylamino)ethyl]indol-4-yl]oxypropan-1-amine?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(ethylamino)ethyl]indol-4-yl]oxypropan-1-amine has a molecular weight of 634.19 g/mol, XLogP of 9.03, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(ethylamino)ethyl]indol-4-yl]oxypropan-1-amine is sourced from PubChem (CID 11319641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).