5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid

C16H21N5O3 — CID 136647326

IUPAC5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid
SMILESCOc1ccc2[nH]cc(C=NN/C(N)=N/CCCCC(=O)O)c2c1
InChIInChI=1S/C16H21N5O3/c1-24-12-5-6-14-13(8-12)11(9-19-14)10-20-21-16(17)18-7-3-2-4-15(22)23/h5-6,8-10,19H,2-4,7H2,1H3,(H,22,23)(H3,17,18,21)
InChIKeySBTXLJRACTUBPL-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.67
Rot. Bonds8

About 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid

5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid (PubChem CID 136647326) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid
PubChem CID136647326
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid
SMILESCOc1ccc2[nH]cc(C=NN/C(N)=N/CCCCC(=O)O)c2c1
InChIInChI=1S/C16H21N5O3/c1-24-12-5-6-14-13(8-12)11(9-19-14)10-20-21-16(17)18-7-3-2-4-15(22)23/h5-6,8-10,19H,2-4,7H2,1H3,(H,22,23)(H3,17,18,21)
InChIKeySBTXLJRACTUBPL-UHFFFAOYSA-N
XLogP1.67
TPSA125.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

heptanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135870813
(E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide
CID 143321435
methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 172944391
1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydroiodide
CID 135616888
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
2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate
CID 136622156
2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135922863
1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 135922864
2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine
CID 135464159
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135922971
1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine
CID 172938324

Frequently Asked Questions

What is the IUPAC name of 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid?
The IUPAC name of 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid (CID 136647326) is 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid.
What is the SMILES notation for 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid?
The canonical SMILES for 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid is COc1ccc2[nH]cc(C=NN/C(N)=N/CCCCC(=O)O)c2c1.
What is the InChIKey of 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid?
The InChIKey is SBTXLJRACTUBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-24-12-5-6-14-13(8-12)11(9-19-14)10-20-21-16(17)18-7-3-2-4-15(22)23/h5-6,8-10,19H,2-4,7H2,1H3,(H,22,23)(H3,17,18,21).
What are the key properties of 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid?
5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid has a molecular weight of 331.38 g/mol, XLogP of 1.67, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid is sourced from PubChem (CID 136647326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).