2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid

C29H27N5O5 — CID 139140058

IUPAC2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid
SMILESCOC(=O)CN(CC(=O)O)Cc1cc(C)cc(/C=N/Nc2nc3ccccc3c3[nH]c4ccccc4c23)c1O
InChIInChI=1S/C29H27N5O5/c1-17-11-18(28(38)19(12-17)14-34(15-24(35)36)16-25(37)39-2)13-30-33-29-26-20-7-3-5-9-22(20)31-27(26)21-8-4-6-10-23(21)32-29/h3-13,31,38H,14-16H2,1-2H3,(H,32,33)(H,35,36)/b30-13+
InChIKeySJLQILRYSUYSNU-VVEOGCPPSA-N
MW525.57 g/mol
LogP4.39
Rot. Bonds9

About 2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid

2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid (PubChem CID 139140058) has the molecular formula C29H27N5O5 and a molecular weight of 525.57 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid
PubChem CID139140058
Molecular FormulaC29H27N5O5
Molecular Weight525.57 g/mol
Exact Mass525.20
IUPAC Name2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid
SMILESCOC(=O)CN(CC(=O)O)Cc1cc(C)cc(/C=N/Nc2nc3ccccc3c3[nH]c4ccccc4c23)c1O
InChIInChI=1S/C29H27N5O5/c1-17-11-18(28(38)19(12-17)14-34(15-24(35)36)16-25(37)39-2)13-30-33-29-26-20-7-3-5-9-22(20)31-27(26)21-8-4-6-10-23(21)32-29/h3-13,31,38H,14-16H2,1-2H3,(H,32,33)(H,35,36)/b30-13+
InChIKeySJLQILRYSUYSNU-VVEOGCPPSA-N
XLogP4.39
TPSA140.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid with MolForge

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Related Compounds

Di(mu-acetato-kappa^2^O,O')-(2-((3-((2-(11H-indolo[3,2-c]quinolin-6-yl-kappaN^5^) hydrazono-kappaN^13^)methyl)-5-methyl-2-oxidobenzyl-kappaO^1^) (2-methoxy-2-oxoethyl-kappaO^5^)aminokappaN^23^) acetato-kappaO^2^)dicopper(II) trimethanol solvate
CID 139140057
Di(mu-acetato-kappa^2^O,O')-(2-((3-((2-(11H-indolo[3,2-c]quinolin-6-yl-kappaN^5^) hydrazono-kappaN^13^)methyl)-5-methyl-2-oxidobenzyl-kappaO^1^) (2-methoxy-2-oxoethyl-kappaO^5^)aminokappaN^23^) acetato-kappaO^2^)dizinc(II) dimethanol solvate
CID 139140059
ethyl 2-[(2-ethoxy-2-oxoethyl)-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl]amino]acetate
CID 177589040

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid?
The IUPAC name of 2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid (CID 139140058) is 2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid is COC(=O)CN(CC(=O)O)Cc1cc(C)cc(/C=N/Nc2nc3ccccc3c3[nH]c4ccccc4c23)c1O.
What is the InChIKey of 2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid?
The InChIKey is SJLQILRYSUYSNU-VVEOGCPPSA-N. The full InChI is InChI=1S/C29H27N5O5/c1-17-11-18(28(38)19(12-17)14-34(15-24(35)36)16-25(37)39-2)13-30-33-29-26-20-7-3-5-9-22(20)31-27(26)21-8-4-6-10-23(21)32-29/h3-13,31,38H,14-16H2,1-2H3,(H,32,33)(H,35,36)/b30-13+.
What are the key properties of 2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid?
2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid has a molecular weight of 525.57 g/mol, XLogP of 4.39, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-[(E)-(11H-indolo[3,2-c]quinolin-6-ylhydrazinylidene)methyl]-5-methylphenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetic acid is sourced from PubChem (CID 139140058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).