2-hydroxy-3-[N-[4-(morpholin-4-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylic acid

C25H23N3O4S — CID 137046586

IUPAC2-hydroxy-3-[N-[4-(morpholin-4-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCOCC4)cc3)c3ccsc3)c2c1
InChIInChI=1S/C25H23N3O4S/c29-24-22(20-13-17(25(30)31)3-6-21(20)27-24)23(18-7-12-33-15-18)26-19-4-1-16(2-5-19)14-28-8-10-32-11-9-28/h1-7,12-13,15,27,29H,8-11,14H2,(H,30,31)/b26-23+
InChIKeyAYTYYWIRPLUXJJ-WNAAXNPUSA-N
MW461.54 g/mol
LogP4.63
Rot. Bonds6

About 2-hydroxy-3-[N-[4-(morpholin-4-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylic acid

2-hydroxy-3-[N-[4-(morpholin-4-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylic acid (PubChem CID 137046586) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-hydroxy-3-[N-[4-(morpholin-4-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-[N-[4-(morpholin-4-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylic acid
PubChem CID137046586
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name2-hydroxy-3-[N-[4-(morpholin-4-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCOCC4)cc3)c3ccsc3)c2c1
InChIInChI=1S/C25H23N3O4S/c29-24-22(20-13-17(25(30)31)3-6-21(20)27-24)23(18-7-12-33-15-18)26-19-4-1-16(2-5-19)14-28-8-10-32-11-9-28/h1-7,12-13,15,27,29H,8-11,14H2,(H,30,31)/b26-23+
InChIKeyAYTYYWIRPLUXJJ-WNAAXNPUSA-N
XLogP4.63
TPSA98.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.63
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

2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
CID 135492840
2-hydroxy-3-[N-[4-(morpholin-4-ylmethyl)phenyl]-C-pyridin-4-ylcarbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide
CID 137046412
5-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
CID 135622147
3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-(1,3-thiazol-4-yl)-1H-indol-2-ol
CID 177186112
2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide
CID 135431013
N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide
CID 135530615
2-hydroxy-N-[(1R)-1-phenylethyl]-3-[N-[4-(piperidin-1-ylmethyl)phenyl]-C-pyridin-2-ylcarbonimidoyl]-1H-indole-5-carboxamide
CID 137046582
3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid
CID 135837957
3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid
CID 137469705
2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide
CID 175028284
2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide
CID 137046497
2-hydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide
CID 137046389

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[N-[4-(morpholin-4-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-hydroxy-3-[N-[4-(morpholin-4-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylic acid (CID 137046586) is 2-hydroxy-3-[N-[4-(morpholin-4-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-[N-[4-(morpholin-4-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-[N-[4-(morpholin-4-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCOCC4)cc3)c3ccsc3)c2c1.
What is the InChIKey of 2-hydroxy-3-[N-[4-(morpholin-4-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylic acid?
The InChIKey is AYTYYWIRPLUXJJ-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H23N3O4S/c29-24-22(20-13-17(25(30)31)3-6-21(20)27-24)23(18-7-12-33-15-18)26-19-4-1-16(2-5-19)14-28-8-10-32-11-9-28/h1-7,12-13,15,27,29H,8-11,14H2,(H,30,31)/b26-23+.
What are the key properties of 2-hydroxy-3-[N-[4-(morpholin-4-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylic acid?
2-hydroxy-3-[N-[4-(morpholin-4-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylic acid has a molecular weight of 461.54 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[N-[4-(morpholin-4-ylmethyl)phenyl]-C-thiophen-3-ylcarbonimidoyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 137046586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).