2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate

C18H22Cl3N5O3 — CID 136622156

IUPAC2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate
SMILESCOc1ccc2[nH]cc(C=NN/C(N)=N/CCCCC(=O)OCC(Cl)(Cl)Cl)c2c1
InChIInChI=1S/C18H22Cl3N5O3/c1-28-13-5-6-15-14(8-13)12(9-24-15)10-25-26-17(22)23-7-3-2-4-16(27)29-11-18(19,20)21/h5-6,8-10,24H,2-4,7,11H2,1H3,(H3,22,23,26)
InChIKeyXNLGAXVARUCMAK-UHFFFAOYSA-N
MW462.77 g/mol
LogP3.50
Rot. Bonds9

About 2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate

2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate (PubChem CID 136622156) has the molecular formula C18H22Cl3N5O3 and a molecular weight of 462.77 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate
PubChem CID136622156
Molecular FormulaC18H22Cl3N5O3
Molecular Weight462.77 g/mol
Exact Mass461.08
IUPAC Name2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate
SMILESCOc1ccc2[nH]cc(C=NN/C(N)=N/CCCCC(=O)OCC(Cl)(Cl)Cl)c2c1
InChIInChI=1S/C18H22Cl3N5O3/c1-28-13-5-6-15-14(8-13)12(9-24-15)10-25-26-17(22)23-7-3-2-4-16(27)29-11-18(19,20)21/h5-6,8-10,24H,2-4,7,11H2,1H3,(H3,22,23,26)
InChIKeyXNLGAXVARUCMAK-UHFFFAOYSA-N
XLogP3.50
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.77
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid
CID 136647326
heptanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135870813
1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydroiodide
CID 135616888
methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 172944391
(E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide
CID 143321435
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135922861
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate
CID 135922973
2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135922863
2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine
CID 135464159
1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 135922864
1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine
CID 172938324
1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine
CID 135438347

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate?
The IUPAC name of 2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate (CID 136622156) is 2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate.
What is the SMILES notation for 2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate?
The canonical SMILES for 2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate is COc1ccc2[nH]cc(C=NN/C(N)=N/CCCCC(=O)OCC(Cl)(Cl)Cl)c2c1.
What is the InChIKey of 2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate?
The InChIKey is XNLGAXVARUCMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl3N5O3/c1-28-13-5-6-15-14(8-13)12(9-24-15)10-25-26-17(22)23-7-3-2-4-16(27)29-11-18(19,20)21/h5-6,8-10,24H,2-4,7,11H2,1H3,(H3,22,23,26).
What are the key properties of 2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate?
2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate has a molecular weight of 462.77 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate is sourced from PubChem (CID 136622156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).