4-[3-[4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholine

C31H31ClN4O3 — CID 164615727

IUPAC4-[3-[4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholine
SMILESCOc1cc2ncnc(-c3cn(Cc4ccccc4Cl)c4ccccc34)c2cc1OCCCN1CCOCC1
InChIInChI=1S/C31H31ClN4O3/c1-37-29-18-27-24(17-30(29)39-14-6-11-35-12-15-38-16-13-35)31(34-21-33-27)25-20-36(28-10-5-3-8-23(25)28)19-22-7-2-4-9-26(22)32/h2-5,7-10,17-18,20-21H,6,11-16,19H2,1H3
InChIKeyQXERONJKQZBYBX-UHFFFAOYSA-N
MW543.07 g/mol
LogP6.06
Rot. Bonds9

About 4-[3-[4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholine

4-[3-[4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholine (PubChem CID 164615727) has the molecular formula C31H31ClN4O3 and a molecular weight of 543.07 g/mol. Its IUPAC name is 4-[3-[4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholine.

Molecular Properties

Compound Name4-[3-[4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholine
PubChem CID164615727
Molecular FormulaC31H31ClN4O3
Molecular Weight543.07 g/mol
Exact Mass542.21
IUPAC Name4-[3-[4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholine
SMILESCOc1cc2ncnc(-c3cn(Cc4ccccc4Cl)c4ccccc34)c2cc1OCCCN1CCOCC1
InChIInChI=1S/C31H31ClN4O3/c1-37-29-18-27-24(17-30(29)39-14-6-11-35-12-15-38-16-13-35)31(34-21-33-27)25-20-36(28-10-5-3-8-23(25)28)19-22-7-2-4-9-26(22)32/h2-5,7-10,17-18,20-21H,6,11-16,19H2,1H3
InChIKeyQXERONJKQZBYBX-UHFFFAOYSA-N
XLogP6.06
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.07
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholine?
The IUPAC name of 4-[3-[4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholine (CID 164615727) is 4-[3-[4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholine.
What is the SMILES notation for 4-[3-[4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholine?
The canonical SMILES for 4-[3-[4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholine is COc1cc2ncnc(-c3cn(Cc4ccccc4Cl)c4ccccc34)c2cc1OCCCN1CCOCC1.
What is the InChIKey of 4-[3-[4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholine?
The InChIKey is QXERONJKQZBYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O3/c1-37-29-18-27-24(17-30(29)39-14-6-11-35-12-15-38-16-13-35)31(34-21-33-27)25-20-36(28-10-5-3-8-23(25)28)19-22-7-2-4-9-26(22)32/h2-5,7-10,17-18,20-21H,6,11-16,19H2,1H3.
What are the key properties of 4-[3-[4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholine?
4-[3-[4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholine has a molecular weight of 543.07 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholine is sourced from PubChem (CID 164615727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).