2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine

C22H31N5O8 — CID 135922861

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
SMILESCCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H23N5O.C6H8O7/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b20-11+;
InChIKeyRCDKBPORCFMLIC-DOELHFPHSA-N
MW493.52 g/mol
LogP1.36
Rot. Bonds12

About 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine

2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine (PubChem CID 135922861) has the molecular formula C22H31N5O8 and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
PubChem CID135922861
Molecular FormulaC22H31N5O8
Molecular Weight493.52 g/mol
Exact Mass493.22
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
SMILESCCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H23N5O.C6H8O7/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b20-11+;
InChIKeyRCDKBPORCFMLIC-DOELHFPHSA-N
XLogP1.36
TPSA219.92 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 51.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate
CID 135922973
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
5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid
CID 136647326
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-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135922863
2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate
CID 136622156
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-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde
CID 142998044

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine (CID 135922861) is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine is CCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The InChIKey is RCDKBPORCFMLIC-DOELHFPHSA-N. The full InChI is InChI=1S/C16H23N5O.C6H8O7/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b20-11+;.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine has a molecular weight of 493.52 g/mol, XLogP of 1.36, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine is sourced from PubChem (CID 135922861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).