methyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate

C19H17ClN2O3 — CID 4049911

IUPACmethyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C19H17ClN2O3/c1-25-19(24)17(22-11-13-8-14(20)6-7-18(13)23)9-12-10-21-16-5-3-2-4-15(12)16/h2-8,10-11,17,21,23H,9H2,1H3/b22-11+
InChIKeyINYIFQCNDLVPRJ-SSDVNMTOSA-N
MW356.81 g/mol
LogP3.73
Rot. Bonds5

About methyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate

methyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 4049911) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
PubChem CID4049911
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Namemethyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C19H17ClN2O3/c1-25-19(24)17(22-11-13-8-14(20)6-7-18(13)23)9-12-10-21-16-5-3-2-4-15(12)16/h2-8,10-11,17,21,23H,9H2,1H3/b22-11+
InChIKeyINYIFQCNDLVPRJ-SSDVNMTOSA-N
XLogP3.73
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.73
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

methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 136720721
methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 582634
methyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135855178
methyl 2-[(4-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135505777
[[(2R)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoyl]oxy-dimethylsilyl] (2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoate
CID 135405337
methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5113635
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384
(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid
CID 135407769
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl 2-[(2,4-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3111811
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate (CID 4049911) is methyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)/N=C/c1cc(Cl)ccc1O.
What is the InChIKey of methyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is INYIFQCNDLVPRJ-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-25-19(24)17(22-11-13-8-14(20)6-7-18(13)23)9-12-10-21-16-5-3-2-4-15(12)16/h2-8,10-11,17,21,23H,9H2,1H3/b22-11+.
What are the key properties of methyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 356.81 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 4049911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).