3-[N-[4-[3-[benzyl(methyl)amino]propoxy]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol

C32H31N3O2 — CID 135622078

IUPAC3-[N-[4-[3-[benzyl(methyl)amino]propoxy]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
SMILESCN(CCCOc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccccc23)cc1)Cc1ccccc1
InChIInChI=1S/C32H31N3O2/c1-35(23-24-11-4-2-5-12-24)21-10-22-37-27-19-17-26(18-20-27)33-31(25-13-6-3-7-14-25)30-28-15-8-9-16-29(28)34-32(30)36/h2-9,11-20,34,36H,10,21-23H2,1H3/b33-31+
InChIKeyYARCMTHJEUMZQV-QOSDPKFLSA-N
MW489.62 g/mol
LogP6.94
Rot. Bonds10

About 3-[N-[4-[3-[benzyl(methyl)amino]propoxy]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol

3-[N-[4-[3-[benzyl(methyl)amino]propoxy]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol (PubChem CID 135622078) has the molecular formula C32H31N3O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-[N-[4-[3-[benzyl(methyl)amino]propoxy]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol.

Molecular Properties

Compound Name3-[N-[4-[3-[benzyl(methyl)amino]propoxy]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
PubChem CID135622078
Molecular FormulaC32H31N3O2
Molecular Weight489.62 g/mol
Exact Mass489.24
IUPAC Name3-[N-[4-[3-[benzyl(methyl)amino]propoxy]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
SMILESCN(CCCOc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccccc23)cc1)Cc1ccccc1
InChIInChI=1S/C32H31N3O2/c1-35(23-24-11-4-2-5-12-24)21-10-22-37-27-19-17-26(18-20-27)33-31(25-13-6-3-7-14-25)30-28-15-8-9-16-29(28)34-32(30)36/h2-9,11-20,34,36H,10,21-23H2,1H3/b33-31+
InChIKeyYARCMTHJEUMZQV-QOSDPKFLSA-N
XLogP6.94
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1H-indol-2-ol
CID 135543830
1-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethanone
CID 135622117
N-[2-(dimethylamino)ethyl]-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzenesulfonamide
CID 135622091
ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838016
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-5-carboxamide
CID 135415859
tert-butyl N-[[4-[[(6-fluoro-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]methyl]-N-methylcarbamate
CID 140505416
ethyl 3-[N-[4-[3-(dimethylamino)propyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837875
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
1-ethyl-3-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]urea
CID 135423060
N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide
CID 135622032
acetic acid;4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzenecarboximidamide
CID 135415860
methyl 3-[N-(4-fluorophenyl)-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838048

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-[3-[benzyl(methyl)amino]propoxy]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol?
The IUPAC name of 3-[N-[4-[3-[benzyl(methyl)amino]propoxy]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol (CID 135622078) is 3-[N-[4-[3-[benzyl(methyl)amino]propoxy]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol.
What is the SMILES notation for 3-[N-[4-[3-[benzyl(methyl)amino]propoxy]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol?
The canonical SMILES for 3-[N-[4-[3-[benzyl(methyl)amino]propoxy]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol is CN(CCCOc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccccc23)cc1)Cc1ccccc1.
What is the InChIKey of 3-[N-[4-[3-[benzyl(methyl)amino]propoxy]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol?
The InChIKey is YARCMTHJEUMZQV-QOSDPKFLSA-N. The full InChI is InChI=1S/C32H31N3O2/c1-35(23-24-11-4-2-5-12-24)21-10-22-37-27-19-17-26(18-20-27)33-31(25-13-6-3-7-14-25)30-28-15-8-9-16-29(28)34-32(30)36/h2-9,11-20,34,36H,10,21-23H2,1H3/b33-31+.
What are the key properties of 3-[N-[4-[3-[benzyl(methyl)amino]propoxy]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol?
3-[N-[4-[3-[benzyl(methyl)amino]propoxy]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol has a molecular weight of 489.62 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-[3-[benzyl(methyl)amino]propoxy]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol is sourced from PubChem (CID 135622078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).