1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one

C30H25N3O3 — CID 58272868

IUPAC1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one
SMILES[C-]#[N+]c1cc2c(Oc3ccc(CC(=O)CC4=Nc5ccccc5C4)cc3)ccnc2cc1OCCC
InChIInChI=1S/C30H25N3O3/c1-3-14-35-30-19-27-25(18-28(30)31-2)29(12-13-32-27)36-24-10-8-20(9-11-24)15-23(34)17-22-16-21-6-4-5-7-26(21)33-22/h4-13,18-19H,3,14-17H2,1H3
InChIKeyJBBNXVIOVCGLGI-UHFFFAOYSA-N
MW475.55 g/mol
LogP7.20
Rot. Bonds9

About 1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one

1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one (PubChem CID 58272868) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one
PubChem CID58272868
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one
SMILES[C-]#[N+]c1cc2c(Oc3ccc(CC(=O)CC4=Nc5ccccc5C4)cc3)ccnc2cc1OCCC
InChIInChI=1S/C30H25N3O3/c1-3-14-35-30-19-27-25(18-28(30)31-2)29(12-13-32-27)36-24-10-8-20(9-11-24)15-23(34)17-22-16-21-6-4-5-7-26(21)33-22/h4-13,18-19H,3,14-17H2,1H3
InChIKeyJBBNXVIOVCGLGI-UHFFFAOYSA-N
XLogP7.20
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one
CID 58272253
1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272299
1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one
CID 58272249
4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one
CID 58272443
1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272373
1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one
CID 58272165
1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one
CID 58272819
1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea
CID 58931414
1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
CID 58930827
1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea
CID 58931078
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
CID 58249515
1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one
CID 58272839

Frequently Asked Questions

What is the IUPAC name of 1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one?
The IUPAC name of 1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one (CID 58272868) is 1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one.
What is the SMILES notation for 1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one?
The canonical SMILES for 1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one is [C-]#[N+]c1cc2c(Oc3ccc(CC(=O)CC4=Nc5ccccc5C4)cc3)ccnc2cc1OCCC.
What is the InChIKey of 1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one?
The InChIKey is JBBNXVIOVCGLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-3-14-35-30-19-27-25(18-28(30)31-2)29(12-13-32-27)36-24-10-8-20(9-11-24)15-23(34)17-22-16-21-6-4-5-7-26(21)33-22/h4-13,18-19H,3,14-17H2,1H3.
What are the key properties of 1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one?
1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one has a molecular weight of 475.55 g/mol, XLogP of 7.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one is sourced from PubChem (CID 58272868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).