methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate

C30H25N3O5 — CID 19010483

IUPACmethyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cn(C/C=C/c3ccc4ccccc4n3)c3ccc([N+](=O)[O-])cc23)c(OC)c1
InChIInChI=1S/C30H25N3O5/c1-37-29-17-22(30(34)38-2)10-9-21(29)16-23-19-32(28-14-13-25(33(35)36)18-26(23)28)15-5-7-24-12-11-20-6-3-4-8-27(20)31-24/h3-14,17-19H,15-16H2,1-2H3/b7-5+
InChIKeyYHWWVLAJOCYJEP-FNORWQNLSA-N
MW507.55 g/mol
LogP6.20
Rot. Bonds8

About methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate

methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate (PubChem CID 19010483) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate
PubChem CID19010483
Molecular FormulaC30H25N3O5
Molecular Weight507.55 g/mol
Exact Mass507.18
IUPAC Namemethyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cn(C/C=C/c3ccc4ccccc4n3)c3ccc([N+](=O)[O-])cc23)c(OC)c1
InChIInChI=1S/C30H25N3O5/c1-37-29-17-22(30(34)38-2)10-9-21(29)16-23-19-32(28-14-13-25(33(35)36)18-26(23)28)15-5-7-24-12-11-20-6-3-4-8-27(20)31-24/h3-14,17-19H,15-16H2,1-2H3/b7-5+
InChIKeyYHWWVLAJOCYJEP-FNORWQNLSA-N
XLogP6.20
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate with MolForge

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Related Compounds

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N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide
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3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide
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methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate
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9-[(2-methoxy-4-nitrophenyl)methyl]acridine
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methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate
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methyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate
CID 10500088
methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate?
The IUPAC name of methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate (CID 19010483) is methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate is COC(=O)c1ccc(Cc2cn(C/C=C/c3ccc4ccccc4n3)c3ccc([N+](=O)[O-])cc23)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate?
The InChIKey is YHWWVLAJOCYJEP-FNORWQNLSA-N. The full InChI is InChI=1S/C30H25N3O5/c1-37-29-17-22(30(34)38-2)10-9-21(29)16-23-19-32(28-14-13-25(33(35)36)18-26(23)28)15-5-7-24-12-11-20-6-3-4-8-27(20)31-24/h3-14,17-19H,15-16H2,1-2H3/b7-5+.
What are the key properties of methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate?
methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate has a molecular weight of 507.55 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate is sourced from PubChem (CID 19010483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).