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

C30H32ClN3O2 — CID 162669495

IUPAC(2S)-N-(3-chlorophenyl)-N-methyl-2-[[2-(2-methyl-1-propan-2-ylindol-3-yl)acetyl]amino]-3-phenylpropanamide
SMILESCc1c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2cccc(Cl)c2)c2ccccc2n1C(C)C
InChIInChI=1S/C30H32ClN3O2/c1-20(2)34-21(3)26(25-15-8-9-16-28(25)34)19-29(35)32-27(17-22-11-6-5-7-12-22)30(36)33(4)24-14-10-13-23(31)18-24/h5-16,18,20,27H,17,19H2,1-4H3,(H,32,35)/t27-/m0/s1
InChIKeyLCWFRTKWTPAORS-MHZLTWQESA-N
MW502.06 g/mol
LogP6.12
Rot. Bonds8

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

(2S)-N-(3-chlorophenyl)-N-methyl-2-[[2-(2-methyl-1-propan-2-ylindol-3-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 162669495) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is (2S)-N-(3-chlorophenyl)-N-methyl-2-[[2-(2-methyl-1-propan-2-ylindol-3-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-chlorophenyl)-N-methyl-2-[[2-(2-methyl-1-propan-2-ylindol-3-yl)acetyl]amino]-3-phenylpropanamide
PubChem CID162669495
Molecular FormulaC30H32ClN3O2
Molecular Weight502.06 g/mol
Exact Mass501.22
IUPAC Name(2S)-N-(3-chlorophenyl)-N-methyl-2-[[2-(2-methyl-1-propan-2-ylindol-3-yl)acetyl]amino]-3-phenylpropanamide
SMILESCc1c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2cccc(Cl)c2)c2ccccc2n1C(C)C
InChIInChI=1S/C30H32ClN3O2/c1-20(2)34-21(3)26(25-15-8-9-16-28(25)34)19-29(35)32-27(17-22-11-6-5-7-12-22)30(36)33(4)24-14-10-13-23(31)18-24/h5-16,18,20,27H,17,19H2,1-4H3,(H,32,35)/t27-/m0/s1
InChIKeyLCWFRTKWTPAORS-MHZLTWQESA-N
XLogP6.12
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 56.12
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)-N-methyl-2-[[2-(2-methyl-1-propan-2-ylindol-3-yl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(3-chlorophenyl)-N-methyl-2-[[2-(2-methyl-1-propan-2-ylindol-3-yl)acetyl]amino]-3-phenylpropanamide (CID 162669495) is (2S)-N-(3-chlorophenyl)-N-methyl-2-[[2-(2-methyl-1-propan-2-ylindol-3-yl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(3-chlorophenyl)-N-methyl-2-[[2-(2-methyl-1-propan-2-ylindol-3-yl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(3-chlorophenyl)-N-methyl-2-[[2-(2-methyl-1-propan-2-ylindol-3-yl)acetyl]amino]-3-phenylpropanamide is Cc1c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2cccc(Cl)c2)c2ccccc2n1C(C)C.
What is the InChIKey of (2S)-N-(3-chlorophenyl)-N-methyl-2-[[2-(2-methyl-1-propan-2-ylindol-3-yl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is LCWFRTKWTPAORS-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-20(2)34-21(3)26(25-15-8-9-16-28(25)34)19-29(35)32-27(17-22-11-6-5-7-12-22)30(36)33(4)24-14-10-13-23(31)18-24/h5-16,18,20,27H,17,19H2,1-4H3,(H,32,35)/t27-/m0/s1.
What are the key properties of (2S)-N-(3-chlorophenyl)-N-methyl-2-[[2-(2-methyl-1-propan-2-ylindol-3-yl)acetyl]amino]-3-phenylpropanamide?
(2S)-N-(3-chlorophenyl)-N-methyl-2-[[2-(2-methyl-1-propan-2-ylindol-3-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 502.06 g/mol, XLogP of 6.12, 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)-N-methyl-2-[[2-(2-methyl-1-propan-2-ylindol-3-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 162669495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).