N-[[1-ethyl-3-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine

C30H27F3N2 — CID 21087523

IUPACN-[[1-ethyl-3-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine
SMILESCCn1cc(-c2ccc(C(F)(F)F)cc2)c2cc(CNC(C)c3cccc4ccccc34)ccc21
InChIInChI=1S/C30H27F3N2/c1-3-35-19-28(23-12-14-24(15-13-23)30(31,32)33)27-17-21(11-16-29(27)35)18-34-20(2)25-10-6-8-22-7-4-5-9-26(22)25/h4-17,19-20,34H,3,18H2,1-2H3
InChIKeyBYQVQVBXSUTXLP-UHFFFAOYSA-N
MW472.55 g/mol
LogP8.35
Rot. Bonds6

About N-[[1-ethyl-3-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine

N-[[1-ethyl-3-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine (PubChem CID 21087523) has the molecular formula C30H27F3N2 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[[1-ethyl-3-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine.

Molecular Properties

Compound NameN-[[1-ethyl-3-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine
PubChem CID21087523
Molecular FormulaC30H27F3N2
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC NameN-[[1-ethyl-3-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine
SMILESCCn1cc(-c2ccc(C(F)(F)F)cc2)c2cc(CNC(C)c3cccc4ccccc34)ccc21
InChIInChI=1S/C30H27F3N2/c1-3-35-19-28(23-12-14-24(15-13-23)30(31,32)33)27-17-21(11-16-29(27)35)18-34-20(2)25-10-6-8-22-7-4-5-9-26(22)25/h4-17,19-20,34H,3,18H2,1-2H3
InChIKeyBYQVQVBXSUTXLP-UHFFFAOYSA-N
XLogP8.35
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-ethyl-3-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine?
The IUPAC name of N-[[1-ethyl-3-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine (CID 21087523) is N-[[1-ethyl-3-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine.
What is the SMILES notation for N-[[1-ethyl-3-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine?
The canonical SMILES for N-[[1-ethyl-3-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine is CCn1cc(-c2ccc(C(F)(F)F)cc2)c2cc(CNC(C)c3cccc4ccccc34)ccc21.
What is the InChIKey of N-[[1-ethyl-3-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine?
The InChIKey is BYQVQVBXSUTXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2/c1-3-35-19-28(23-12-14-24(15-13-23)30(31,32)33)27-17-21(11-16-29(27)35)18-34-20(2)25-10-6-8-22-7-4-5-9-26(22)25/h4-17,19-20,34H,3,18H2,1-2H3.
What are the key properties of N-[[1-ethyl-3-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine?
N-[[1-ethyl-3-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine has a molecular weight of 472.55 g/mol, XLogP of 8.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethyl-3-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 21087523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).