N-[4-[[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide

C28H23N3O4S — CID 91012223

IUPACN-[4-[[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(/N=C/C2C(=O)Nc3ccc(Cc4ccc(NC(=O)c5cccs5)cc4)cc32)cc1O
InChIInChI=1S/C28H23N3O4S/c1-35-25-11-9-20(15-24(25)32)29-16-22-21-14-18(6-10-23(21)31-27(22)33)13-17-4-7-19(8-5-17)30-28(34)26-3-2-12-36-26/h2-12,14-16,22,32H,13H2,1H3,(H,30,34)(H,31,33)/b29-16+
InChIKeyBSOAIWHGYYXXAO-MUFRIFMGSA-N
MW497.58 g/mol
LogP5.74
Rot. Bonds7

About N-[4-[[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide

N-[4-[[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide (PubChem CID 91012223) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[4-[[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide
PubChem CID91012223
Molecular FormulaC28H23N3O4S
Molecular Weight497.58 g/mol
Exact Mass497.14
IUPAC NameN-[4-[[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(/N=C/C2C(=O)Nc3ccc(Cc4ccc(NC(=O)c5cccs5)cc4)cc32)cc1O
InChIInChI=1S/C28H23N3O4S/c1-35-25-11-9-20(15-24(25)32)29-16-22-21-14-18(6-10-23(21)31-27(22)33)13-17-4-7-19(8-5-17)30-28(34)26-3-2-12-36-26/h2-12,14-16,22,32H,13H2,1H3,(H,30,34)(H,31,33)/b29-16+
InChIKeyBSOAIWHGYYXXAO-MUFRIFMGSA-N
XLogP5.74
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-carboxamide
CID 90837685
N-[4-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide
CID 91176990
2-ethyl-N-[4-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 91497616
2,5-dimethyl-N-[4-[[3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]pyrazole-3-carboxamide
CID 123413258
[4-(thiophene-2-carbonylamino)phenyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 36666713
N-(3-chloro-4-methoxyphenyl)thiophene-2-carboxamide
CID 878235
N-[5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridinyl]thiophene-2-carboxamide
CID 113029060
N-(4-chloro-3-methoxyphenyl)thiophene-2-carboxamide
CID 107271770
N-[4-(hydroxymethyl)phenyl]thiophene-2-carboxamide
CID 64792647
N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)thiophene-2-carboxamide
CID 14476448
[4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate
CID 34756076
[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate
CID 39768822

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide (CID 91012223) is N-[4-[[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide is COc1ccc(/N=C/C2C(=O)Nc3ccc(Cc4ccc(NC(=O)c5cccs5)cc4)cc32)cc1O.
What is the InChIKey of N-[4-[[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide?
The InChIKey is BSOAIWHGYYXXAO-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H23N3O4S/c1-35-25-11-9-20(15-24(25)32)29-16-22-21-14-18(6-10-23(21)31-27(22)33)13-17-4-7-19(8-5-17)30-28(34)26-3-2-12-36-26/h2-12,14-16,22,32H,13H2,1H3,(H,30,34)(H,31,33)/b29-16+.
What are the key properties of N-[4-[[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide?
N-[4-[[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide has a molecular weight of 497.58 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 91012223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).