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

C19H16ClN3O5 — CID 135855178

IUPACmethyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H16ClN3O5/c1-28-19(25)16(7-11-9-21-15-5-3-2-4-14(11)15)22-10-12-6-13(20)8-17(18(12)24)23(26)27/h2-6,8-10,16,21,24H,7H2,1H3/b22-10+/t16-/m1/s1
InChIKeyOFXQPDDAYPWHBX-YJCKXXIQSA-N
MW401.81 g/mol
LogP3.64
Rot. Bonds6

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

methyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 135855178) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is methyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
PubChem CID135855178
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC Namemethyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H16ClN3O5/c1-28-19(25)16(7-11-9-21-15-5-3-2-4-14(11)15)22-10-12-6-13(20)8-17(18(12)24)23(26)27/h2-6,8-10,16,21,24H,7H2,1H3/b22-10+/t16-/m1/s1
InChIKeyOFXQPDDAYPWHBX-YJCKXXIQSA-N
XLogP3.64
TPSA117.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 53.64
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-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate
CID 135855197
methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 582634
methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 136720721
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
2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 135464710
(2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 136698356
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid
CID 135407769

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate (CID 135855178) is methyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of methyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is OFXQPDDAYPWHBX-YJCKXXIQSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c1-28-19(25)16(7-11-9-21-15-5-3-2-4-14(11)15)22-10-12-6-13(20)8-17(18(12)24)23(26)27/h2-6,8-10,16,21,24H,7H2,1H3/b22-10+/t16-/m1/s1.
What are the key properties of methyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
methyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 401.81 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 135855178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).