[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(1H-indol-3-yl)propanoate

C20H20N4O4 — CID 19298206

IUPAC[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(1H-indol-3-yl)propanoate
SMILESNC(=O)COc1ccc(/C(N)=N/OC(=O)CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H20N4O4/c21-18(25)12-27-15-8-5-13(6-9-15)20(22)24-28-19(26)10-7-14-11-23-17-4-2-1-3-16(14)17/h1-6,8-9,11,23H,7,10,12H2,(H2,21,25)(H2,22,24)
InChIKeyXASRLPMIEOWRGN-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.83
Rot. Bonds8

About [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(1H-indol-3-yl)propanoate

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(1H-indol-3-yl)propanoate (PubChem CID 19298206) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(1H-indol-3-yl)propanoate
PubChem CID19298206
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(1H-indol-3-yl)propanoate
SMILESNC(=O)COc1ccc(/C(N)=N/OC(=O)CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H20N4O4/c21-18(25)12-27-15-8-5-13(6-9-15)20(22)24-28-19(26)10-7-14-11-23-17-4-2-1-3-16(14)17/h1-6,8-9,11,23H,7,10,12H2,(H2,21,25)(H2,22,24)
InChIKeyXASRLPMIEOWRGN-UHFFFAOYSA-N
XLogP1.83
TPSA132.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-(1H-indol-3-yl)butanoate
CID 19290228
3-(4-fluorophenoxy)propyl 3-(1H-indol-3-yl)propanoate
CID 7169174
[2-(4-fluorophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2146219
3-(2-amino-2-oxoethoxy)-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 35559463
4-(1H-indol-3-yl)butanamide
CID 588715
2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate
CID 2472474
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate
CID 9018351
[2-(4-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 16645384
N-carbamoyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 123961243
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169259
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169307

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(1H-indol-3-yl)propanoate (CID 19298206) is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(1H-indol-3-yl)propanoate is NC(=O)COc1ccc(/C(N)=N/OC(=O)CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(1H-indol-3-yl)propanoate?
The InChIKey is XASRLPMIEOWRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c21-18(25)12-27-15-8-5-13(6-9-15)20(22)24-28-19(26)10-7-14-11-23-17-4-2-1-3-16(14)17/h1-6,8-9,11,23H,7,10,12H2,(H2,21,25)(H2,22,24).
What are the key properties of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(1H-indol-3-yl)propanoate?
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(1H-indol-3-yl)propanoate has a molecular weight of 380.40 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 19298206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).