2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-fluorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide

C28H26FN3O2 — CID 18409603

IUPAC2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-fluorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide
SMILESCC(NC(=O)C(Cc1c[nH]c2ccccc12)NCc1cc2ccccc2o1)c1ccc(F)cc1
InChIInChI=1S/C28H26FN3O2/c1-18(19-10-12-22(29)13-11-19)32-28(33)26(15-21-16-30-25-8-4-3-7-24(21)25)31-17-23-14-20-6-2-5-9-27(20)34-23/h2-14,16,18,26,30-31H,15,17H2,1H3,(H,32,33)
InChIKeyZGJBRZPEHFPIRO-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.63
Rot. Bonds8

About 2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-fluorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide

2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-fluorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 18409603) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-fluorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-fluorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide
PubChem CID18409603
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC Name2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-fluorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide
SMILESCC(NC(=O)C(Cc1c[nH]c2ccccc12)NCc1cc2ccccc2o1)c1ccc(F)cc1
InChIInChI=1S/C28H26FN3O2/c1-18(19-10-12-22(29)13-11-19)32-28(33)26(15-21-16-30-25-8-4-3-7-24(21)25)31-17-23-14-20-6-2-5-9-27(20)34-23/h2-14,16,18,26,30-31H,15,17H2,1H3,(H,32,33)
InChIKeyZGJBRZPEHFPIRO-UHFFFAOYSA-N
XLogP5.63
TPSA70.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-fluorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of 2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-fluorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide (CID 18409603) is 2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-fluorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for 2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-fluorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for 2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-fluorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide is CC(NC(=O)C(Cc1c[nH]c2ccccc12)NCc1cc2ccccc2o1)c1ccc(F)cc1.
What is the InChIKey of 2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-fluorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is ZGJBRZPEHFPIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c1-18(19-10-12-22(29)13-11-19)32-28(33)26(15-21-16-30-25-8-4-3-7-24(21)25)31-17-23-14-20-6-2-5-9-27(20)34-23/h2-14,16,18,26,30-31H,15,17H2,1H3,(H,32,33).
What are the key properties of 2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-fluorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide?
2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-fluorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 455.53 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-fluorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 18409603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).