1-[3-[[N-[(1-acetylindol-3-yl)methyl]-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]indol-1-yl]ethanone

C45H35F3N4O2 — CID 66914480

IUPAC1-[3-[[N-[(1-acetylindol-3-yl)methyl]-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]indol-1-yl]ethanone
SMILESCC(=O)n1cc(CN(Cc2cn(C(C)=O)c3ccccc23)c2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c2ccccc21
InChIInChI=1S/C45H35F3N4O2/c1-29(53)51-27-34(37-16-6-8-20-41(37)51)25-50(26-35-28-52(30(2)54)42-21-9-7-17-38(35)42)36-15-10-14-32(23-36)43-33(22-31-12-4-3-5-13-31)24-49-44-39(43)18-11-19-40(44)45(46,47)48/h3-21,23-24,27-28H,22,25-26H2,1-2H3
InChIKeyILHIXIUTTOQIBH-UHFFFAOYSA-N
MW720.80 g/mol
LogP10.95
Rot. Bonds8

About 1-[3-[[N-[(1-acetylindol-3-yl)methyl]-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]indol-1-yl]ethanone

1-[3-[[N-[(1-acetylindol-3-yl)methyl]-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]indol-1-yl]ethanone (PubChem CID 66914480) has the molecular formula C45H35F3N4O2 and a molecular weight of 720.80 g/mol. Its IUPAC name is 1-[3-[[N-[(1-acetylindol-3-yl)methyl]-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[N-[(1-acetylindol-3-yl)methyl]-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]indol-1-yl]ethanone
PubChem CID66914480
Molecular FormulaC45H35F3N4O2
Molecular Weight720.80 g/mol
Exact Mass720.27
IUPAC Name1-[3-[[N-[(1-acetylindol-3-yl)methyl]-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]indol-1-yl]ethanone
SMILESCC(=O)n1cc(CN(Cc2cn(C(C)=O)c3ccccc23)c2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c2ccccc21
InChIInChI=1S/C45H35F3N4O2/c1-29(53)51-27-34(37-16-6-8-20-41(37)51)25-50(26-35-28-52(30(2)54)42-21-9-7-17-38(35)42)36-15-10-14-32(23-36)43-33(22-31-12-4-3-5-13-31)24-49-44-39(43)18-11-19-40(44)45(46,47)48/h3-21,23-24,27-28H,22,25-26H2,1-2H3
InChIKeyILHIXIUTTOQIBH-UHFFFAOYSA-N
XLogP10.95
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.80
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-[(1-acetylindol-3-yl)methyl]-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]indol-1-yl]ethanone?
The IUPAC name of 1-[3-[[N-[(1-acetylindol-3-yl)methyl]-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]indol-1-yl]ethanone (CID 66914480) is 1-[3-[[N-[(1-acetylindol-3-yl)methyl]-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[N-[(1-acetylindol-3-yl)methyl]-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]indol-1-yl]ethanone?
The canonical SMILES for 1-[3-[[N-[(1-acetylindol-3-yl)methyl]-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]indol-1-yl]ethanone is CC(=O)n1cc(CN(Cc2cn(C(C)=O)c3ccccc23)c2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c2ccccc21.
What is the InChIKey of 1-[3-[[N-[(1-acetylindol-3-yl)methyl]-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]indol-1-yl]ethanone?
The InChIKey is ILHIXIUTTOQIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35F3N4O2/c1-29(53)51-27-34(37-16-6-8-20-41(37)51)25-50(26-35-28-52(30(2)54)42-21-9-7-17-38(35)42)36-15-10-14-32(23-36)43-33(22-31-12-4-3-5-13-31)24-49-44-39(43)18-11-19-40(44)45(46,47)48/h3-21,23-24,27-28H,22,25-26H2,1-2H3.
What are the key properties of 1-[3-[[N-[(1-acetylindol-3-yl)methyl]-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]indol-1-yl]ethanone?
1-[3-[[N-[(1-acetylindol-3-yl)methyl]-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]indol-1-yl]ethanone has a molecular weight of 720.80 g/mol, XLogP of 10.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-[(1-acetylindol-3-yl)methyl]-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]indol-1-yl]ethanone is sourced from PubChem (CID 66914480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).