[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate

C25H29N3O4 — CID 29436588

IUPAC[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)OC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C25H29N3O4/c1-16-8-6-9-17(2)24(16)28-22(29)15-27-25(31)18(3)32-23(30)13-7-10-19-14-26-21-12-5-4-11-20(19)21/h4-6,8-9,11-12,14,18,26H,7,10,13,15H2,1-3H3,(H,27,31)(H,28,29)/t18-/m0/s1
InChIKeySBKNHNLFUNWVQB-SFHVURJKSA-N
MW435.52 g/mol
LogP3.79
Rot. Bonds9

About [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate

[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate (PubChem CID 29436588) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate
PubChem CID29436588
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)OC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C25H29N3O4/c1-16-8-6-9-17(2)24(16)28-22(29)15-27-25(31)18(3)32-23(30)13-7-10-19-14-26-21-12-5-4-11-20(19)21/h4-6,8-9,11-12,14,18,26H,7,10,13,15H2,1-3H3,(H,27,31)(H,28,29)/t18-/m0/s1
InChIKeySBKNHNLFUNWVQB-SFHVURJKSA-N
XLogP3.79
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate with MolForge

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Related Compounds

[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate
CID 7659203
[1-(4-methylanilino)-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate
CID 18271241
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate
CID 7958610
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 4-(1H-indol-3-yl)butanoate
CID 9016665
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 55418939
N-(2,6-dimethylphenyl)-2-[4-[4-(1H-indol-3-yl)butanoyl]piperazin-1-yl]acetamide
CID 46655104
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 4175915
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 8942689
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7958788
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659140
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169511

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate?
The IUPAC name of [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate (CID 29436588) is [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate?
The canonical SMILES for [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate is Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)OC(=O)CCCc1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate?
The InChIKey is SBKNHNLFUNWVQB-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-16-8-6-9-17(2)24(16)28-22(29)15-27-25(31)18(3)32-23(30)13-7-10-19-14-26-21-12-5-4-11-20(19)21/h4-6,8-9,11-12,14,18,26H,7,10,13,15H2,1-3H3,(H,27,31)(H,28,29)/t18-/m0/s1.
What are the key properties of [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate?
[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate has a molecular weight of 435.52 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 29436588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).