2-hydroxy-3-[C-(4-methylphenyl)-N-[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid

C31H30N4O5 — CID 136981332

IUPAC2-hydroxy-3-[C-(4-methylphenyl)-N-[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid
SMILESCc1ccc(/C(=N\c2ccc3c(c2)CN(C(=O)CN2CCOCC2)C3)c2c(O)[nH]c3cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C31H30N4O5/c1-19-2-4-20(5-3-19)29(28-25-9-7-21(31(38)39)15-26(25)33-30(28)37)32-24-8-6-22-16-35(17-23(22)14-24)27(36)18-34-10-12-40-13-11-34/h2-9,14-15,33,37H,10-13,16-18H2,1H3,(H,38,39)/b32-29+
InChIKeyIXONYCADVDSJPG-UUDCSCGESA-N
MW538.60 g/mol
LogP4.22
Rot. Bonds6

About 2-hydroxy-3-[C-(4-methylphenyl)-N-[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid

2-hydroxy-3-[C-(4-methylphenyl)-N-[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid (PubChem CID 136981332) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-hydroxy-3-[C-(4-methylphenyl)-N-[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-[C-(4-methylphenyl)-N-[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid
PubChem CID136981332
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name2-hydroxy-3-[C-(4-methylphenyl)-N-[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid
SMILESCc1ccc(/C(=N\c2ccc3c(c2)CN(C(=O)CN2CCOCC2)C3)c2c(O)[nH]c3cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C31H30N4O5/c1-19-2-4-20(5-3-19)29(28-25-9-7-21(31(38)39)15-26(25)33-30(28)37)32-24-8-6-22-16-35(17-23(22)14-24)27(36)18-34-10-12-40-13-11-34/h2-9,14-15,33,37H,10-13,16-18H2,1H3,(H,38,39)/b32-29+
InChIKeyIXONYCADVDSJPG-UUDCSCGESA-N
XLogP4.22
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[C-(4-methylphenyl)-N-[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 2-hydroxy-3-[C-(4-methylphenyl)-N-[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid (CID 136981332) is 2-hydroxy-3-[C-(4-methylphenyl)-N-[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-[C-(4-methylphenyl)-N-[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-[C-(4-methylphenyl)-N-[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid is Cc1ccc(/C(=N\c2ccc3c(c2)CN(C(=O)CN2CCOCC2)C3)c2c(O)[nH]c3cc(C(=O)O)ccc23)cc1.
What is the InChIKey of 2-hydroxy-3-[C-(4-methylphenyl)-N-[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid?
The InChIKey is IXONYCADVDSJPG-UUDCSCGESA-N. The full InChI is InChI=1S/C31H30N4O5/c1-19-2-4-20(5-3-19)29(28-25-9-7-21(31(38)39)15-26(25)33-30(28)37)32-24-8-6-22-16-35(17-23(22)14-24)27(36)18-34-10-12-40-13-11-34/h2-9,14-15,33,37H,10-13,16-18H2,1H3,(H,38,39)/b32-29+.
What are the key properties of 2-hydroxy-3-[C-(4-methylphenyl)-N-[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid?
2-hydroxy-3-[C-(4-methylphenyl)-N-[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid has a molecular weight of 538.60 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[C-(4-methylphenyl)-N-[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 136981332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).