(2S)-N-(4-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

C29H30ClN3O2 — CID 162670905

IUPAC(2S)-N-(4-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCn1c(C)c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C29H30ClN3O2/c1-4-33-20(2)25(24-12-8-9-13-27(24)33)19-28(34)31-26(18-21-10-6-5-7-11-21)29(35)32(3)23-16-14-22(30)15-17-23/h5-17,26H,4,18-19H2,1-3H3,(H,31,34)/t26-/m0/s1
InChIKeyYWFGJLKDCCLLHS-SANMLTNESA-N
MW488.03 g/mol
LogP5.56
Rot. Bonds8

About (2S)-N-(4-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

(2S)-N-(4-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 162670905) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID162670905
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name(2S)-N-(4-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCn1c(C)c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C29H30ClN3O2/c1-4-33-20(2)25(24-12-8-9-13-27(24)33)19-28(34)31-26(18-21-10-6-5-7-11-21)29(35)32(3)23-16-14-22(30)15-17-23/h5-17,26H,4,18-19H2,1-3H3,(H,31,34)/t26-/m0/s1
InChIKeyYWFGJLKDCCLLHS-SANMLTNESA-N
XLogP5.56
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 162670905) is (2S)-N-(4-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is CCn1c(C)c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is YWFGJLKDCCLLHS-SANMLTNESA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-4-33-20(2)25(24-12-8-9-13-27(24)33)19-28(34)31-26(18-21-10-6-5-7-11-21)29(35)32(3)23-16-14-22(30)15-17-23/h5-17,26H,4,18-19H2,1-3H3,(H,31,34)/t26-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-N-(4-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 488.03 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 162670905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).