methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate

C19H17N3O5 — CID 582634

IUPACmethyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C19H17N3O5/c1-27-19(24)17(9-12-10-20-16-5-3-2-4-15(12)16)21-11-13-8-14(22(25)26)6-7-18(13)23/h2-8,10-11,17,20,23H,9H2,1H3/b21-11+
InChIKeyQUQDBYWTZWYTHD-SRZZPIQSSA-N
MW367.36 g/mol
LogP2.98
Rot. Bonds6

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

methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 582634) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
PubChem CID582634
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Namemethyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C19H17N3O5/c1-27-19(24)17(9-12-10-20-16-5-3-2-4-15(12)16)21-11-13-8-14(22(25)26)6-7-18(13)23/h2-8,10-11,17,20,23H,9H2,1H3/b21-11+
InChIKeyQUQDBYWTZWYTHD-SRZZPIQSSA-N
XLogP2.98
TPSA117.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 4049911
methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 136720721
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
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
[[(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
(2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 136698356
2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol
CID 135496238
(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-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate (CID 582634) is methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is QUQDBYWTZWYTHD-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-27-19(24)17(9-12-10-20-16-5-3-2-4-15(12)16)21-11-13-8-14(22(25)26)6-7-18(13)23/h2-8,10-11,17,20,23H,9H2,1H3/b21-11+.
What are the key properties of methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 367.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 582634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).