(2S)-N-(3-chlorophenyl)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

C28H28ClN3O2 — CID 162675379

IUPAC(2S)-N-(3-chlorophenyl)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCn1cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C28H28ClN3O2/c1-3-32-19-21(24-14-7-8-15-26(24)32)17-27(33)30-25(16-20-10-5-4-6-11-20)28(34)31(2)23-13-9-12-22(29)18-23/h4-15,18-19,25H,3,16-17H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyICWCXZHWNNVYOU-VWLOTQADSA-N
MW474.00 g/mol
LogP5.25
Rot. Bonds8

About (2S)-N-(3-chlorophenyl)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

(2S)-N-(3-chlorophenyl)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 162675379) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is (2S)-N-(3-chlorophenyl)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-chlorophenyl)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID162675379
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC Name(2S)-N-(3-chlorophenyl)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCn1cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C28H28ClN3O2/c1-3-32-19-21(24-14-7-8-15-26(24)32)17-27(33)30-25(16-20-10-5-4-6-11-20)28(34)31(2)23-13-9-12-22(29)18-23/h4-15,18-19,25H,3,16-17H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyICWCXZHWNNVYOU-VWLOTQADSA-N
XLogP5.25
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chlorophenyl)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-N-(3-chlorophenyl)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 162675379) is (2S)-N-(3-chlorophenyl)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(3-chlorophenyl)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(3-chlorophenyl)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is CCn1cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2cccc(Cl)c2)c2ccccc21.
What is the InChIKey of (2S)-N-(3-chlorophenyl)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is ICWCXZHWNNVYOU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-3-32-19-21(24-14-7-8-15-26(24)32)17-27(33)30-25(16-20-10-5-4-6-11-20)28(34)31(2)23-13-9-12-22(29)18-23/h4-15,18-19,25H,3,16-17H2,1-2H3,(H,30,33)/t25-/m0/s1.
What are the key properties of (2S)-N-(3-chlorophenyl)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-N-(3-chlorophenyl)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 474.00 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chlorophenyl)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 162675379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).