5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid

C18H14ClN3O3 — CID 126391337

IUPAC5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid
SMILESNC(=O)Cn1cc(/C=N/c2ccc(Cl)c(C(=O)O)c2)c2ccccc21
InChIInChI=1S/C18H14ClN3O3/c19-15-6-5-12(7-14(15)18(24)25)21-8-11-9-22(10-17(20)23)16-4-2-1-3-13(11)16/h1-9H,10H2,(H2,20,23)(H,24,25)/b21-8+
InChIKeyXPTCWZAKJVGJGF-ODCIPOBUSA-N
MW355.78 g/mol
LogP3.23
Rot. Bonds5

About 5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid

5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid (PubChem CID 126391337) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is 5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid
PubChem CID126391337
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid
SMILESNC(=O)Cn1cc(/C=N/c2ccc(Cl)c(C(=O)O)c2)c2ccccc21
InChIInChI=1S/C18H14ClN3O3/c19-15-6-5-12(7-14(15)18(24)25)21-8-11-9-22(10-17(20)23)16-4-2-1-3-13(11)16/h1-9H,10H2,(H2,20,23)(H,24,25)/b21-8+
InChIKeyXPTCWZAKJVGJGF-ODCIPOBUSA-N
XLogP3.23
TPSA97.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2,4-dichlorophenyl)iminomethyl]indol-1-yl]acetamide
CID 126389420
3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid
CID 126391706
2-[3-[(2-hydroxyphenyl)iminomethyl]indol-1-yl]acetamide
CID 126389678
2-[3-[[4-(2-methoxyphenoxy)phenyl]iminomethyl]indol-1-yl]acetamide
CID 126389976
2-[3-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]indol-1-yl]acetamide
CID 126388972
2-[3-[(2,4-difluorophenyl)iminomethyl]indol-1-yl]acetamide
CID 126389439
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]benzamide
CID 3879829
4-[(1-ethylindol-3-yl)methylideneamino]benzoic acid
CID 23476815
2-[(1-benzylindol-3-yl)methylideneamino]anthracene-9,10-dione
CID 23476963
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-3-hydroxybenzamide
CID 5035642
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzamide
CID 3999829
5-[(2-chlorophenyl)methylideneamino]-2-hydroxybenzoic acid
CID 17384577

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid (CID 126391337) is 5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid is NC(=O)Cn1cc(/C=N/c2ccc(Cl)c(C(=O)O)c2)c2ccccc21.
What is the InChIKey of 5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid?
The InChIKey is XPTCWZAKJVGJGF-ODCIPOBUSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c19-15-6-5-12(7-14(15)18(24)25)21-8-11-9-22(10-17(20)23)16-4-2-1-3-13(11)16/h1-9H,10H2,(H2,20,23)(H,24,25)/b21-8+.
What are the key properties of 5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid?
5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid has a molecular weight of 355.78 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid is sourced from PubChem (CID 126391337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).