4-[4-(5-bromo-1H-indazol-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine

C27H28BrN3O3 — CID 167513825

IUPAC4-[4-(5-bromo-1H-indazol-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine
SMILESBrc1ccc2[nH]nc(-c3ccc(N4CCOCC4)c(OCCCOCc4ccccc4)c3)c2c1
InChIInChI=1S/C27H28BrN3O3/c28-22-8-9-24-23(18-22)27(30-29-24)21-7-10-25(31-11-15-32-16-12-31)26(17-21)34-14-4-13-33-19-20-5-2-1-3-6-20/h1-3,5-10,17-18H,4,11-16,19H2,(H,29,30)
InChIKeySQVGARFDHHKJAL-UHFFFAOYSA-N
MW522.44 g/mol
LogP5.81
Rot. Bonds9

About 4-[4-(5-bromo-1H-indazol-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine

4-[4-(5-bromo-1H-indazol-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine (PubChem CID 167513825) has the molecular formula C27H28BrN3O3 and a molecular weight of 522.44 g/mol. Its IUPAC name is 4-[4-(5-bromo-1H-indazol-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-(5-bromo-1H-indazol-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine
PubChem CID167513825
Molecular FormulaC27H28BrN3O3
Molecular Weight522.44 g/mol
Exact Mass521.13
IUPAC Name4-[4-(5-bromo-1H-indazol-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine
SMILESBrc1ccc2[nH]nc(-c3ccc(N4CCOCC4)c(OCCCOCc4ccccc4)c3)c2c1
InChIInChI=1S/C27H28BrN3O3/c28-22-8-9-24-23(18-22)27(30-29-24)21-7-10-25(31-11-15-32-16-12-31)26(17-21)34-14-4-13-33-19-20-5-2-1-3-6-20/h1-3,5-10,17-18H,4,11-16,19H2,(H,29,30)
InChIKeySQVGARFDHHKJAL-UHFFFAOYSA-N
XLogP5.81
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(5-bromo-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine
CID 172516143
4-[2-(3-phenylmethoxypropoxy)phenyl]morpholine
CID 167513814
1-(4-bromo-2-phenylmethoxyphenyl)-4-pyridin-4-ylpiperazine
CID 70239064
4-[4-(6-phenyl-1H-indazol-3-yl)-2-pyridinyl]morpholine
CID 90400805
4-[4-(5-ethyl-1H-indazol-3-yl)-2-pyridinyl]morpholine
CID 123590663
N-methyl-1-[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methanamine
CID 85472354
3-(4-morpholin-4-ylphenyl)-1H-indazol-5-amine
CID 86710928
2-methyl-1-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]propan-2-ol
CID 90400992
1-(5-bromo-2-phenylmethoxyphenyl)-N-(4-morpholin-4-ylphenyl)methanimine
CID 1270997
3-[3-(morpholin-4-ylmethyl)phenyl]-1H-indazole-5-carboxylic acid
CID 39219781
4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]morpholine
CID 155067309
4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine
CID 90400745

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-1H-indazol-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine?
The IUPAC name of 4-[4-(5-bromo-1H-indazol-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine (CID 167513825) is 4-[4-(5-bromo-1H-indazol-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine.
What is the SMILES notation for 4-[4-(5-bromo-1H-indazol-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine?
The canonical SMILES for 4-[4-(5-bromo-1H-indazol-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine is Brc1ccc2[nH]nc(-c3ccc(N4CCOCC4)c(OCCCOCc4ccccc4)c3)c2c1.
What is the InChIKey of 4-[4-(5-bromo-1H-indazol-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine?
The InChIKey is SQVGARFDHHKJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O3/c28-22-8-9-24-23(18-22)27(30-29-24)21-7-10-25(31-11-15-32-16-12-31)26(17-21)34-14-4-13-33-19-20-5-2-1-3-6-20/h1-3,5-10,17-18H,4,11-16,19H2,(H,29,30).
What are the key properties of 4-[4-(5-bromo-1H-indazol-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine?
4-[4-(5-bromo-1H-indazol-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine has a molecular weight of 522.44 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromo-1H-indazol-3-yl)-2-(3-phenylmethoxypropoxy)phenyl]morpholine is sourced from PubChem (CID 167513825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).