(2S)-N-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide

C25H22FN3O2 — CID 90661442

IUPAC(2S)-N-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide
SMILESCN(C(=O)Cc1c[nH]c2ccccc12)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H22FN3O2/c1-29(23(30)15-18-16-27-22-10-6-5-9-21(18)22)24(17-7-3-2-4-8-17)25(31)28-20-13-11-19(26)12-14-20/h2-14,16,24,27H,15H2,1H3,(H,28,31)/t24-/m0/s1
InChIKeyBIBMVJRVJNVTPZ-DEOSSOPVSA-N
MW415.47 g/mol
LogP4.69
Rot. Bonds6

About (2S)-N-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide

(2S)-N-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide (PubChem CID 90661442) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is (2S)-N-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide
PubChem CID90661442
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Name(2S)-N-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide
SMILESCN(C(=O)Cc1c[nH]c2ccccc12)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H22FN3O2/c1-29(23(30)15-18-16-27-22-10-6-5-9-21(18)22)24(17-7-3-2-4-8-17)25(31)28-20-13-11-19(26)12-14-20/h2-14,16,24,27H,15H2,1H3,(H,28,31)/t24-/m0/s1
InChIKeyBIBMVJRVJNVTPZ-DEOSSOPVSA-N
XLogP4.69
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 4695262
2-(4-aminophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 143794395
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide
CID 3882044
2-[(2-acetamidoacetyl)-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-(4-methoxyphenyl)acetamide;2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-N,2-bis(4-methoxyphenyl)acetamide
CID 160994756
3-amino-N-[2-anilino-1-(2-methoxyphenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 24956532
(2S)-N-(4-fluorophenyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-phenylacetamide
CID 9049752
2-[[2-(1H-indol-3-yl)acetyl]-methylamino]acetic acid
CID 24707532
(2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 8767309
(2R)-2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 2689336
2-(1H-indol-3-yl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)acetamide
CID 112692080
2-(1H-indol-3-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
CID 46591974
(2R)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]acetamide
CID 25308956

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide?
The IUPAC name of (2S)-N-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide (CID 90661442) is (2S)-N-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide?
The canonical SMILES for (2S)-N-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide is CN(C(=O)Cc1c[nH]c2ccccc12)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (2S)-N-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide?
The InChIKey is BIBMVJRVJNVTPZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-29(23(30)15-18-16-27-22-10-6-5-9-21(18)22)24(17-7-3-2-4-8-17)25(31)28-20-13-11-19(26)12-14-20/h2-14,16,24,27H,15H2,1H3,(H,28,31)/t24-/m0/s1.
What are the key properties of (2S)-N-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide?
(2S)-N-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide has a molecular weight of 415.47 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide is sourced from PubChem (CID 90661442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).