1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea

C28H23N5O5 — CID 58931414

IUPAC1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea
SMILES[C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc5c(c4)CC(=O)N5)cc3)ccnc2cc1OCCOC
InChIInChI=1S/C28H23N5O5/c1-29-24-15-21-23(16-26(24)37-12-11-36-2)30-10-9-25(21)38-20-6-3-18(4-7-20)31-28(35)32-19-5-8-22-17(13-19)14-27(34)33-22/h3-10,13,15-16H,11-12,14H2,2H3,(H,33,34)(H2,31,32,35)
InChIKeyWQMLHTHPIWAVMI-UHFFFAOYSA-N
MW509.52 g/mol
LogP5.74
Rot. Bonds8

About 1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea

1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea (PubChem CID 58931414) has the molecular formula C28H23N5O5 and a molecular weight of 509.52 g/mol. Its IUPAC name is 1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea.

Molecular Properties

Compound Name1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea
PubChem CID58931414
Molecular FormulaC28H23N5O5
Molecular Weight509.52 g/mol
Exact Mass509.17
IUPAC Name1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea
SMILES[C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc5c(c4)CC(=O)N5)cc3)ccnc2cc1OCCOC
InChIInChI=1S/C28H23N5O5/c1-29-24-15-21-23(16-26(24)37-12-11-36-2)30-10-9-25(21)38-20-6-3-18(4-7-20)31-28(35)32-19-5-8-22-17(13-19)14-27(34)33-22/h3-10,13,15-16H,11-12,14H2,2H3,(H,33,34)(H2,31,32,35)
InChIKeyWQMLHTHPIWAVMI-UHFFFAOYSA-N
XLogP5.74
TPSA115.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea
CID 58931078
1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
CID 58930827
1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea
CID 22936755
sodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate
CID 58931025
1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-phenylurea
CID 22936365
1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
CID 58931254
1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(cyclopropylmethyl)urea
CID 10137662
1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 22936843
1-[4-[7-(3-chloropropoxy)-6-methylquinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
CID 58674850
1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
CID 89337862
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603
1-(2,4-dimethoxyphenyl)-3-(2-oxo-1,3-dihydroindol-5-yl)urea
CID 30375576

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea?
The IUPAC name of 1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea (CID 58931414) is 1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea.
What is the SMILES notation for 1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea?
The canonical SMILES for 1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea is [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc5c(c4)CC(=O)N5)cc3)ccnc2cc1OCCOC.
What is the InChIKey of 1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea?
The InChIKey is WQMLHTHPIWAVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O5/c1-29-24-15-21-23(16-26(24)37-12-11-36-2)30-10-9-25(21)38-20-6-3-18(4-7-20)31-28(35)32-19-5-8-22-17(13-19)14-27(34)33-22/h3-10,13,15-16H,11-12,14H2,2H3,(H,33,34)(H2,31,32,35).
What are the key properties of 1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea?
1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea has a molecular weight of 509.52 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea is sourced from PubChem (CID 58931414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).