4-[2-[bis(2-methyl-1H-indol-3-yl)methyl]-4,6-dibromophenyl]morpholine

C29H27Br2N3O — CID 4044780

IUPAC4-[2-[bis(2-methyl-1H-indol-3-yl)methyl]-4,6-dibromophenyl]morpholine
SMILESCc1[nH]c2ccccc2c1C(c1cc(Br)cc(Br)c1N1CCOCC1)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C29H27Br2N3O/c1-17-26(20-7-3-5-9-24(20)32-17)28(27-18(2)33-25-10-6-4-8-21(25)27)22-15-19(30)16-23(31)29(22)34-11-13-35-14-12-34/h3-10,15-16,28,32-33H,11-14H2,1-2H3
InChIKeyBVQWBEJSMOSXFY-UHFFFAOYSA-N
MW593.36 g/mol
LogP7.81
Rot. Bonds4

About 4-[2-[bis(2-methyl-1H-indol-3-yl)methyl]-4,6-dibromophenyl]morpholine

4-[2-[bis(2-methyl-1H-indol-3-yl)methyl]-4,6-dibromophenyl]morpholine (PubChem CID 4044780) has the molecular formula C29H27Br2N3O and a molecular weight of 593.36 g/mol. Its IUPAC name is 4-[2-[bis(2-methyl-1H-indol-3-yl)methyl]-4,6-dibromophenyl]morpholine.

Molecular Properties

Compound Name4-[2-[bis(2-methyl-1H-indol-3-yl)methyl]-4,6-dibromophenyl]morpholine
PubChem CID4044780
Molecular FormulaC29H27Br2N3O
Molecular Weight593.36 g/mol
Exact Mass591.05
IUPAC Name4-[2-[bis(2-methyl-1H-indol-3-yl)methyl]-4,6-dibromophenyl]morpholine
SMILESCc1[nH]c2ccccc2c1C(c1cc(Br)cc(Br)c1N1CCOCC1)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C29H27Br2N3O/c1-17-26(20-7-3-5-9-24(20)32-17)28(27-18(2)33-25-10-6-4-8-21(25)27)22-15-19(30)16-23(31)29(22)34-11-13-35-14-12-34/h3-10,15-16,28,32-33H,11-14H2,1-2H3
InChIKeyBVQWBEJSMOSXFY-UHFFFAOYSA-N
XLogP7.81
TPSA44.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.36
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(2-methyl-1H-indol-3-yl)methyl]-4,6-dibromophenyl]morpholine?
The IUPAC name of 4-[2-[bis(2-methyl-1H-indol-3-yl)methyl]-4,6-dibromophenyl]morpholine (CID 4044780) is 4-[2-[bis(2-methyl-1H-indol-3-yl)methyl]-4,6-dibromophenyl]morpholine.
What is the SMILES notation for 4-[2-[bis(2-methyl-1H-indol-3-yl)methyl]-4,6-dibromophenyl]morpholine?
The canonical SMILES for 4-[2-[bis(2-methyl-1H-indol-3-yl)methyl]-4,6-dibromophenyl]morpholine is Cc1[nH]c2ccccc2c1C(c1cc(Br)cc(Br)c1N1CCOCC1)c1c(C)[nH]c2ccccc12.
What is the InChIKey of 4-[2-[bis(2-methyl-1H-indol-3-yl)methyl]-4,6-dibromophenyl]morpholine?
The InChIKey is BVQWBEJSMOSXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Br2N3O/c1-17-26(20-7-3-5-9-24(20)32-17)28(27-18(2)33-25-10-6-4-8-21(25)27)22-15-19(30)16-23(31)29(22)34-11-13-35-14-12-34/h3-10,15-16,28,32-33H,11-14H2,1-2H3.
What are the key properties of 4-[2-[bis(2-methyl-1H-indol-3-yl)methyl]-4,6-dibromophenyl]morpholine?
4-[2-[bis(2-methyl-1H-indol-3-yl)methyl]-4,6-dibromophenyl]morpholine has a molecular weight of 593.36 g/mol, XLogP of 7.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(2-methyl-1H-indol-3-yl)methyl]-4,6-dibromophenyl]morpholine is sourced from PubChem (CID 4044780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).