(2S)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide

C29H31N3O2 — CID 162672853

IUPAC(2S)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide
SMILESCCn1cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C29H31N3O2/c1-4-32-20-23(25-12-8-9-13-27(25)32)19-28(33)30-26(18-22-10-6-5-7-11-22)29(34)31(3)24-16-14-21(2)15-17-24/h5-17,20,26H,4,18-19H2,1-3H3,(H,30,33)/t26-/m0/s1
InChIKeySLWNLDYOXZFCHY-SANMLTNESA-N
MW453.59 g/mol
LogP4.90
Rot. Bonds8

About (2S)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide

(2S)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide (PubChem CID 162672853) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is (2S)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide
PubChem CID162672853
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name(2S)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide
SMILESCCn1cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C29H31N3O2/c1-4-32-20-23(25-12-8-9-13-27(25)32)19-28(33)30-26(18-22-10-6-5-7-11-22)29(34)31(3)24-16-14-21(2)15-17-24/h5-17,20,26H,4,18-19H2,1-3H3,(H,30,33)/t26-/m0/s1
InChIKeySLWNLDYOXZFCHY-SANMLTNESA-N
XLogP4.90
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide (CID 162672853) is (2S)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide is CCn1cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of (2S)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide?
The InChIKey is SLWNLDYOXZFCHY-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N3O2/c1-4-32-20-23(25-12-8-9-13-27(25)32)19-28(33)30-26(18-22-10-6-5-7-11-22)29(34)31(3)24-16-14-21(2)15-17-24/h5-17,20,26H,4,18-19H2,1-3H3,(H,30,33)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide?
(2S)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide has a molecular weight of 453.59 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide is sourced from PubChem (CID 162672853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).