(2S)-N-(4-chlorophenyl)-N-methyl-3-phenyl-2-[[2-(1-propan-2-ylindol-3-yl)acetyl]amino]propanamide

C29H30ClN3O2 — CID 162670906

IUPAC(2S)-N-(4-chlorophenyl)-N-methyl-3-phenyl-2-[[2-(1-propan-2-ylindol-3-yl)acetyl]amino]propanamide
SMILESCC(C)n1cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C29H30ClN3O2/c1-20(2)33-19-22(25-11-7-8-12-27(25)33)18-28(34)31-26(17-21-9-5-4-6-10-21)29(35)32(3)24-15-13-23(30)14-16-24/h4-16,19-20,26H,17-18H2,1-3H3,(H,31,34)/t26-/m0/s1
InChIKeyIZFLMXDCNGOPJA-SANMLTNESA-N
MW488.03 g/mol
LogP5.81
Rot. Bonds8

About (2S)-N-(4-chlorophenyl)-N-methyl-3-phenyl-2-[[2-(1-propan-2-ylindol-3-yl)acetyl]amino]propanamide

(2S)-N-(4-chlorophenyl)-N-methyl-3-phenyl-2-[[2-(1-propan-2-ylindol-3-yl)acetyl]amino]propanamide (PubChem CID 162670906) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-N-methyl-3-phenyl-2-[[2-(1-propan-2-ylindol-3-yl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-N-methyl-3-phenyl-2-[[2-(1-propan-2-ylindol-3-yl)acetyl]amino]propanamide
PubChem CID162670906
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name(2S)-N-(4-chlorophenyl)-N-methyl-3-phenyl-2-[[2-(1-propan-2-ylindol-3-yl)acetyl]amino]propanamide
SMILESCC(C)n1cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C29H30ClN3O2/c1-20(2)33-19-22(25-11-7-8-12-27(25)33)18-28(34)31-26(17-21-9-5-4-6-10-21)29(35)32(3)24-15-13-23(30)14-16-24/h4-16,19-20,26H,17-18H2,1-3H3,(H,31,34)/t26-/m0/s1
InChIKeyIZFLMXDCNGOPJA-SANMLTNESA-N
XLogP5.81
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 ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-N-methyl-3-phenyl-2-[[2-(1-propan-2-ylindol-3-yl)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-N-methyl-3-phenyl-2-[[2-(1-propan-2-ylindol-3-yl)acetyl]amino]propanamide (CID 162670906) is (2S)-N-(4-chlorophenyl)-N-methyl-3-phenyl-2-[[2-(1-propan-2-ylindol-3-yl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-N-methyl-3-phenyl-2-[[2-(1-propan-2-ylindol-3-yl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-N-methyl-3-phenyl-2-[[2-(1-propan-2-ylindol-3-yl)acetyl]amino]propanamide is CC(C)n1cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-N-methyl-3-phenyl-2-[[2-(1-propan-2-ylindol-3-yl)acetyl]amino]propanamide?
The InChIKey is IZFLMXDCNGOPJA-SANMLTNESA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-20(2)33-19-22(25-11-7-8-12-27(25)33)18-28(34)31-26(17-21-9-5-4-6-10-21)29(35)32(3)24-15-13-23(30)14-16-24/h4-16,19-20,26H,17-18H2,1-3H3,(H,31,34)/t26-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-N-methyl-3-phenyl-2-[[2-(1-propan-2-ylindol-3-yl)acetyl]amino]propanamide?
(2S)-N-(4-chlorophenyl)-N-methyl-3-phenyl-2-[[2-(1-propan-2-ylindol-3-yl)acetyl]amino]propanamide has a molecular weight of 488.03 g/mol, XLogP of 5.81, 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)-N-methyl-3-phenyl-2-[[2-(1-propan-2-ylindol-3-yl)acetyl]amino]propanamide is sourced from PubChem (CID 162670906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).