4-[[2-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]iminomethyl]benzoic acid

C25H18N4O5 — CID 14983887

IUPAC4-[[2-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/NC(=O)c2[nH]c3ccccc3c2/N=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H18N4O5/c30-23(29-27-14-16-7-11-18(12-8-16)25(33)34)22-21(19-3-1-2-4-20(19)28-22)26-13-15-5-9-17(10-6-15)24(31)32/h1-14,28H,(H,29,30)(H,31,32)(H,33,34)/b26-13+,27-14+
InChIKeyLWPRNMQAAVZNJG-BMNRKXRESA-N
MW454.44 g/mol
LogP4.08
Rot. Bonds7

About 4-[[2-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]iminomethyl]benzoic acid

4-[[2-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]iminomethyl]benzoic acid (PubChem CID 14983887) has the molecular formula C25H18N4O5 and a molecular weight of 454.44 g/mol. Its IUPAC name is 4-[[2-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]iminomethyl]benzoic acid
PubChem CID14983887
Molecular FormulaC25H18N4O5
Molecular Weight454.44 g/mol
Exact Mass454.13
IUPAC Name4-[[2-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/NC(=O)c2[nH]c3ccccc3c2/N=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H18N4O5/c30-23(29-27-14-16-7-11-18(12-8-16)25(33)34)22-21(19-3-1-2-4-20(19)28-22)26-13-15-5-9-17(10-6-15)24(31)32/h1-14,28H,(H,29,30)(H,31,32)(H,33,34)/b26-13+,27-14+
InChIKeyLWPRNMQAAVZNJG-BMNRKXRESA-N
XLogP4.08
TPSA144.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-chlorophenyl)methylideneamino]-3-[(4-chlorophenyl)methylideneamino]-1H-indole-2-carboxamide
CID 14983889
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-[[4-(dimethylamino)phenyl]methylideneamino]-1H-indole-2-carboxamide
CID 14983883
N-[(4-bromophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide
CID 70129332
N-[(E)-(4-bromophenyl)methylideneamino]-3-phenyl-1H-indole-2-carboxamide
CID 10273493
N-[(4-iodophenyl)methylideneamino]-3-phenyl-1H-indole-2-carboxamide
CID 70159294
N-[(E)-(4-bromophenyl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide
CID 10200017
3-amino-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-indole-2-carboxamide
CID 14983896
2-N-[(E)-(4-chlorophenyl)methylideneamino]-3-N-phenyl-1H-indole-2,3-dicarboxamide
CID 10136695
3-phenyl-N-[(E)-(4-pyrrolidin-1-ylphenyl)methylideneamino]-1H-indole-2-carboxamide
CID 10272869
N-[(4-fluorophenyl)methylideneamino]benzamide
CID 724426
N-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-indole-2-carboxamide
CID 70130221
4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid
CID 6004796

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]iminomethyl]benzoic acid?
The IUPAC name of 4-[[2-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]iminomethyl]benzoic acid (CID 14983887) is 4-[[2-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 4-[[2-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]iminomethyl]benzoic acid?
The canonical SMILES for 4-[[2-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]iminomethyl]benzoic acid is O=C(O)c1ccc(/C=N/NC(=O)c2[nH]c3ccccc3c2/N=C/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]iminomethyl]benzoic acid?
The InChIKey is LWPRNMQAAVZNJG-BMNRKXRESA-N. The full InChI is InChI=1S/C25H18N4O5/c30-23(29-27-14-16-7-11-18(12-8-16)25(33)34)22-21(19-3-1-2-4-20(19)28-22)26-13-15-5-9-17(10-6-15)24(31)32/h1-14,28H,(H,29,30)(H,31,32)(H,33,34)/b26-13+,27-14+.
What are the key properties of 4-[[2-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]iminomethyl]benzoic acid?
4-[[2-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]iminomethyl]benzoic acid has a molecular weight of 454.44 g/mol, XLogP of 4.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 14983887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).