3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide

C28H24FN3OS — CID 4259550

IUPAC3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide
SMILESO=C(CC(c1cccs1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NCc1ccncc1
InChIInChI=1S/C28H24FN3OS/c29-22-9-7-21(8-10-22)18-32-19-25(23-4-1-2-5-26(23)32)24(27-6-3-15-34-27)16-28(33)31-17-20-11-13-30-14-12-20/h1-15,19,24H,16-18H2,(H,31,33)
InChIKeyLLJCUNCCQFEMJD-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.12
Rot. Bonds8

About 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide

3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide (PubChem CID 4259550) has the molecular formula C28H24FN3OS and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide
PubChem CID4259550
Molecular FormulaC28H24FN3OS
Molecular Weight469.59 g/mol
Exact Mass469.16
IUPAC Name3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide
SMILESO=C(CC(c1cccs1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NCc1ccncc1
InChIInChI=1S/C28H24FN3OS/c29-22-9-7-21(8-10-22)18-32-19-25(23-4-1-2-5-26(23)32)24(27-6-3-15-34-27)16-28(33)31-17-20-11-13-30-14-12-20/h1-15,19,24H,16-18H2,(H,31,33)
InChIKeyLLJCUNCCQFEMJD-UHFFFAOYSA-N
XLogP6.12
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methylpropyl)-3-thiophen-2-ylpropanamide
CID 3620283
(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98443722
(3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 92950106
3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 3481488
(3S)-3-(2-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 98773661
3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-thiophen-2-ylpropanamide
CID 4142450
(3R)-3-(1-benzylindol-3-yl)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 98926923
(3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98926939
(3S)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98926938
3-(1-benzylindol-3-yl)-N-cyclopropyl-3-thiophen-2-ylpropanamide
CID 42774940
3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 3880798
(3R)-N-[(4-fluorophenyl)methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
CID 92957100

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide?
The IUPAC name of 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide (CID 4259550) is 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide?
The canonical SMILES for 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide is O=C(CC(c1cccs1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NCc1ccncc1.
What is the InChIKey of 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide?
The InChIKey is LLJCUNCCQFEMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3OS/c29-22-9-7-21(8-10-22)18-32-19-25(23-4-1-2-5-26(23)32)24(27-6-3-15-34-27)16-28(33)31-17-20-11-13-30-14-12-20/h1-15,19,24H,16-18H2,(H,31,33).
What are the key properties of 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide?
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide has a molecular weight of 469.59 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 4259550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).