2-(1-benzylindol-3-yl)-N-[4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid

C30H25F3N4O3 — CID 53385174

IUPAC2-(1-benzylindol-3-yl)-N-[4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cn(Cc2ccccc2)c2ccccc12)Nc1ccc(Nc2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24N4O.C2HF3O2/c33-28(31-24-14-12-23(13-15-24)30-25-9-6-16-29-18-25)17-22-20-32(19-21-7-2-1-3-8-21)27-11-5-4-10-26(22)27;3-2(4,5)1(6)7/h1-16,18,20,30H,17,19H2,(H,31,33);(H,6,7)
InChIKeyGQFGKYVTDLXZJW-UHFFFAOYSA-N
MW546.55 g/mol
LogP6.64
Rot. Bonds7

About 2-(1-benzylindol-3-yl)-N-[4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid

2-(1-benzylindol-3-yl)-N-[4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 53385174) has the molecular formula C30H25F3N4O3 and a molecular weight of 546.55 g/mol. Its IUPAC name is 2-(1-benzylindol-3-yl)-N-[4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-benzylindol-3-yl)-N-[4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID53385174
Molecular FormulaC30H25F3N4O3
Molecular Weight546.55 g/mol
Exact Mass546.19
IUPAC Name2-(1-benzylindol-3-yl)-N-[4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cn(Cc2ccccc2)c2ccccc12)Nc1ccc(Nc2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24N4O.C2HF3O2/c33-28(31-24-14-12-23(13-15-24)30-25-9-6-16-29-18-25)17-22-20-32(19-21-7-2-1-3-8-21)27-11-5-4-10-26(22)27;3-2(4,5)1(6)7/h1-16,18,20,30H,17,19H2,(H,31,33);(H,6,7)
InChIKeyGQFGKYVTDLXZJW-UHFFFAOYSA-N
XLogP6.64
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylindol-3-yl)-N-(4-pyridin-3-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 53385203
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553
2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid
CID 22071716
2-[4-[[2-(1-ethylindol-3-yl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696950
2-(1-benzylindol-3-yl)sulfanyl-N-phenylacetamide
CID 3439437
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-1-pyridin-3-ylmethanamine
CID 124783741
2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide
CID 54467660
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)acetamide
CID 41108967
1-propyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 53385071
N-(5-acetamido-2-methoxyphenyl)-2-(1-benzylindol-3-yl)acetamide
CID 16820622
2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid
CID 102535946
N-[3-(3-chloro-4-fluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
CID 53385127

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylindol-3-yl)-N-[4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-benzylindol-3-yl)-N-[4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 53385174) is 2-(1-benzylindol-3-yl)-N-[4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-benzylindol-3-yl)-N-[4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-benzylindol-3-yl)-N-[4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid is O=C(Cc1cn(Cc2ccccc2)c2ccccc12)Nc1ccc(Nc2cccnc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-benzylindol-3-yl)-N-[4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is GQFGKYVTDLXZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O.C2HF3O2/c33-28(31-24-14-12-23(13-15-24)30-25-9-6-16-29-18-25)17-22-20-32(19-21-7-2-1-3-8-21)27-11-5-4-10-26(22)27;3-2(4,5)1(6)7/h1-16,18,20,30H,17,19H2,(H,31,33);(H,6,7).
What are the key properties of 2-(1-benzylindol-3-yl)-N-[4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid?
2-(1-benzylindol-3-yl)-N-[4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 546.55 g/mol, XLogP of 6.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylindol-3-yl)-N-[4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53385174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).