N-[3-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-carboxamide

C28H21N3O5S — CID 90837685

IUPACN-[3-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(/N=C/C2C(=O)Nc3cc(C(=O)c4cccc(NC(=O)c5cccs5)c4)ccc32)cc1O
InChIInChI=1S/C28H21N3O5S/c1-36-24-10-8-18(14-23(24)32)29-15-21-20-9-7-17(13-22(20)31-27(21)34)26(33)16-4-2-5-19(12-16)30-28(35)25-6-3-11-37-25/h2-15,21,32H,1H3,(H,30,35)(H,31,34)/b29-15+
InChIKeyDSTSRJDJTVLJNV-WKULSOCRSA-N
MW511.56 g/mol
LogP5.38
Rot. Bonds7

About N-[3-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-carboxamide

N-[3-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-carboxamide (PubChem CID 90837685) has the molecular formula C28H21N3O5S and a molecular weight of 511.56 g/mol. Its IUPAC name is N-[3-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-carboxamide
PubChem CID90837685
Molecular FormulaC28H21N3O5S
Molecular Weight511.56 g/mol
Exact Mass511.12
IUPAC NameN-[3-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(/N=C/C2C(=O)Nc3cc(C(=O)c4cccc(NC(=O)c5cccs5)c4)ccc32)cc1O
InChIInChI=1S/C28H21N3O5S/c1-36-24-10-8-18(14-23(24)32)29-15-21-20-9-7-17(13-22(20)31-27(21)34)26(33)16-4-2-5-19(12-16)30-28(35)25-6-3-11-37-25/h2-15,21,32H,1H3,(H,30,35)(H,31,34)/b29-15+
InChIKeyDSTSRJDJTVLJNV-WKULSOCRSA-N
XLogP5.38
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide
CID 91012223
2-ethyl-N-[4-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 91497616
1-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea
CID 91035542
1-(3-methoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea
CID 91011212
N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-sulfonamide
CID 90920577
2,5-dimethyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 91424261
2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 90838450
2,5-dimethyl-N-[3-[2-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 91573470
2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 91093202
(2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 7644966
N-[3-[(Z)-N-[(5-chloro-2-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 6011924
N-[4-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide
CID 91176990

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-carboxamide (CID 90837685) is N-[3-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-carboxamide is COc1ccc(/N=C/C2C(=O)Nc3cc(C(=O)c4cccc(NC(=O)c5cccs5)c4)ccc32)cc1O.
What is the InChIKey of N-[3-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-carboxamide?
The InChIKey is DSTSRJDJTVLJNV-WKULSOCRSA-N. The full InChI is InChI=1S/C28H21N3O5S/c1-36-24-10-8-18(14-23(24)32)29-15-21-20-9-7-17(13-22(20)31-27(21)34)26(33)16-4-2-5-19(12-16)30-28(35)25-6-3-11-37-25/h2-15,21,32H,1H3,(H,30,35)(H,31,34)/b29-15+.
What are the key properties of N-[3-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-carboxamide?
N-[3-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-carboxamide has a molecular weight of 511.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 90837685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).