(2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide

C28H27N3O2 — CID 57149915

IUPAC(2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
SMILESC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C28H27N3O2/c1-19(20-9-3-2-4-10-20)31-28(32)26(16-22-17-29-25-13-7-6-12-24(22)25)30-18-23-15-21-11-5-8-14-27(21)33-23/h2-15,17,19,26,29-30H,16,18H2,1H3,(H,31,32)/t19-,26+/m1/s1
InChIKeyFKJDTHCYWLHJPL-BCHFMIIMSA-N
MW437.54 g/mol
LogP5.49
Rot. Bonds8

About (2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide

(2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide (PubChem CID 57149915) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
PubChem CID57149915
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name(2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
SMILESC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C28H27N3O2/c1-19(20-9-3-2-4-10-20)31-28(32)26(16-22-17-29-25-13-7-6-12-24(22)25)30-18-23-15-21-11-5-8-14-27(21)33-23/h2-15,17,19,26,29-30H,16,18H2,1H3,(H,31,32)/t19-,26+/m1/s1
InChIKeyFKJDTHCYWLHJPL-BCHFMIIMSA-N
XLogP5.49
TPSA70.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 18409526
1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen
CID 159172090
CID 159282439
CID 159282439
2-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-3-(1H-indol-3-yl)propanamide
CID 18409629
2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide
CID 18409589
2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide
CID 18409844
2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(quinolin-3-ylmethyl)propanamide
CID 18409865
(2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 10205272
2-acetamido-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 4224605
(2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 54408576
2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide
CID 18409670
3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide
CID 18409557

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide?
The IUPAC name of (2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide (CID 57149915) is (2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide.
What is the SMILES notation for (2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide?
The canonical SMILES for (2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide is C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1cc2ccccc2o1)c1ccccc1.
What is the InChIKey of (2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide?
The InChIKey is FKJDTHCYWLHJPL-BCHFMIIMSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-19(20-9-3-2-4-10-20)31-28(32)26(16-22-17-29-25-13-7-6-12-24(22)25)30-18-23-15-21-11-5-8-14-27(21)33-23/h2-15,17,19,26,29-30H,16,18H2,1H3,(H,31,32)/t19-,26+/m1/s1.
What are the key properties of (2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide?
(2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide has a molecular weight of 437.54 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide is sourced from PubChem (CID 57149915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).