3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid

C19H17N3O3 — CID 126391706

IUPAC3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C/c1cn(CC(N)=O)c2ccccc12
InChIInChI=1S/C19H17N3O3/c1-12-6-7-13(19(24)25)8-16(12)21-9-14-10-22(11-18(20)23)17-5-3-2-4-15(14)17/h2-10H,11H2,1H3,(H2,20,23)(H,24,25)/b21-9+
InChIKeyZWHNGQJZPIIBOV-ZVBGSRNCSA-N
MW335.36 g/mol
LogP2.88
Rot. Bonds5

About 3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid

3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid (PubChem CID 126391706) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid
PubChem CID126391706
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C/c1cn(CC(N)=O)c2ccccc12
InChIInChI=1S/C19H17N3O3/c1-12-6-7-13(19(24)25)8-16(12)21-9-14-10-22(11-18(20)23)17-5-3-2-4-15(14)17/h2-10H,11H2,1H3,(H2,20,23)(H,24,25)/b21-9+
InChIKeyZWHNGQJZPIIBOV-ZVBGSRNCSA-N
XLogP2.88
TPSA97.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.88
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-hydroxyphenyl)iminomethyl]indol-1-yl]acetamide
CID 126389678
5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid
CID 126391337
2-[3-[(2,4-difluorophenyl)iminomethyl]indol-1-yl]acetamide
CID 126389439
2-[3-[(2,4-dichlorophenyl)iminomethyl]indol-1-yl]acetamide
CID 126389420
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzamide
CID 3999829
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]benzamide
CID 3879829
4-[(1-ethylindol-3-yl)methylideneamino]benzoic acid
CID 23476815
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
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-3-hydroxybenzamide
CID 5035642
2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126299930
4-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid
CID 50857736

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid?
The IUPAC name of 3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid (CID 126391706) is 3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1/N=C/c1cn(CC(N)=O)c2ccccc12.
What is the InChIKey of 3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid?
The InChIKey is ZWHNGQJZPIIBOV-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-6-7-13(19(24)25)8-16(12)21-9-14-10-22(11-18(20)23)17-5-3-2-4-15(14)17/h2-10H,11H2,1H3,(H2,20,23)(H,24,25)/b21-9+.
What are the key properties of 3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid?
3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid has a molecular weight of 335.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid is sourced from PubChem (CID 126391706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).