[2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate

C24H29N5O4 — CID 40858233

IUPAC[2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(N)=O)cc1
InChIInChI=1S/C24H29N5O4/c1-3-29(4-2)18-11-9-17(10-12-18)27-22(30)15-33-23(31)21(28-24(25)32)13-16-14-26-20-8-6-5-7-19(16)20/h5-12,14,21,26H,3-4,13,15H2,1-2H3,(H,27,30)(H3,25,28,32)/t21-/m1/s1
InChIKeyDWHDAOFADPAZNX-OAQYLSRUSA-N
MW451.53 g/mol
LogP2.78
Rot. Bonds10

About [2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate

[2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 40858233) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is [2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID40858233
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name[2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(N)=O)cc1
InChIInChI=1S/C24H29N5O4/c1-3-29(4-2)18-11-9-17(10-12-18)27-22(30)15-33-23(31)21(28-24(25)32)13-16-14-26-20-8-6-5-7-19(16)20/h5-12,14,21,26H,3-4,13,15H2,1-2H3,(H,27,30)(H3,25,28,32)/t21-/m1/s1
InChIKeyDWHDAOFADPAZNX-OAQYLSRUSA-N
XLogP2.78
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573480
[2-(4-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325867
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325855
2-acetamido-N-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)propanamide
CID 19818816
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927413
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325815
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55936465
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927863
[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2400552
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573513
[2-(4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 3624220
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3959526

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate (CID 40858233) is [2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate is CCN(CC)c1ccc(NC(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(N)=O)cc1.
What is the InChIKey of [2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is DWHDAOFADPAZNX-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-3-29(4-2)18-11-9-17(10-12-18)27-22(30)15-33-23(31)21(28-24(25)32)13-16-14-26-20-8-6-5-7-19(16)20/h5-12,14,21,26H,3-4,13,15H2,1-2H3,(H,27,30)(H3,25,28,32)/t21-/m1/s1.
What are the key properties of [2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate?
[2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 451.53 g/mol, XLogP of 2.78, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 40858233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).