N-[(2S)-1-(N-methylanilino)-3-phenylpropan-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

C27H29N3O — CID 162654341

IUPACN-[(2S)-1-(N-methylanilino)-3-phenylpropan-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
SMILESCc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)CN(C)c1ccccc1
InChIInChI=1S/C27H29N3O/c1-20-25(24-15-9-10-16-26(24)28-20)18-27(31)29-22(17-21-11-5-3-6-12-21)19-30(2)23-13-7-4-8-14-23/h3-16,22,28H,17-19H2,1-2H3,(H,29,31)/t22-/m0/s1
InChIKeyNSJWJSJGSIILRK-QFIPXVFZSA-N
MW411.55 g/mol
LogP4.88
Rot. Bonds8

About N-[(2S)-1-(N-methylanilino)-3-phenylpropan-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

N-[(2S)-1-(N-methylanilino)-3-phenylpropan-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide (PubChem CID 162654341) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[(2S)-1-(N-methylanilino)-3-phenylpropan-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-1-(N-methylanilino)-3-phenylpropan-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
PubChem CID162654341
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC NameN-[(2S)-1-(N-methylanilino)-3-phenylpropan-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
SMILESCc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)CN(C)c1ccccc1
InChIInChI=1S/C27H29N3O/c1-20-25(24-15-9-10-16-26(24)28-20)18-27(31)29-22(17-21-11-5-3-6-12-21)19-30(2)23-13-7-4-8-14-23/h3-16,22,28H,17-19H2,1-2H3,(H,29,31)/t22-/m0/s1
InChIKeyNSJWJSJGSIILRK-QFIPXVFZSA-N
XLogP4.88
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenyl-N-pyridin-3-ylpropanamide
CID 162661530
N-benzyl-N-methyl-2-(2-methyl-1H-indol-3-yl)acetamide
CID 110702447
N-(4-hydroxybutan-2-yl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 81042798
2-(2-methyl-1H-indol-3-yl)-N-(2-phenylethyl)acetamide
CID 31852687
2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
CID 43630780
(2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
CID 119194327
methyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate
CID 97256616
N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-naphthalen-1-ylacetamide
CID 97195739
N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
CID 51935996
(2S)-N-methyl-N,3-diphenyl-2-[[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]amino]propanamide
CID 71596203
2-(2-methyl-1H-indol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide
CID 46589587
(2S)-N-(1,3-benzothiazol-6-yl)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
CID 162671805

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(N-methylanilino)-3-phenylpropan-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide?
The IUPAC name of N-[(2S)-1-(N-methylanilino)-3-phenylpropan-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide (CID 162654341) is N-[(2S)-1-(N-methylanilino)-3-phenylpropan-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[(2S)-1-(N-methylanilino)-3-phenylpropan-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide?
The canonical SMILES for N-[(2S)-1-(N-methylanilino)-3-phenylpropan-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide is Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)CN(C)c1ccccc1.
What is the InChIKey of N-[(2S)-1-(N-methylanilino)-3-phenylpropan-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide?
The InChIKey is NSJWJSJGSIILRK-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29N3O/c1-20-25(24-15-9-10-16-26(24)28-20)18-27(31)29-22(17-21-11-5-3-6-12-21)19-30(2)23-13-7-4-8-14-23/h3-16,22,28H,17-19H2,1-2H3,(H,29,31)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-(N-methylanilino)-3-phenylpropan-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide?
N-[(2S)-1-(N-methylanilino)-3-phenylpropan-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide has a molecular weight of 411.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(N-methylanilino)-3-phenylpropan-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 162654341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).