1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole

C22H26BrN3O — CID 122607026

IUPAC1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCOc1ccc2c(c1)c(CN1CCN(C)CC1)cn2Cc1ccccc1Br
InChIInChI=1S/C22H26BrN3O/c1-24-9-11-25(12-10-24)14-18-16-26(15-17-5-3-4-6-21(17)23)22-8-7-19(27-2)13-20(18)22/h3-8,13,16H,9-12,14-15H2,1-2H3
InChIKeyRBVNPVHIRYVYMJ-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.21
Rot. Bonds5

About 1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole

1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole (PubChem CID 122607026) has the molecular formula C22H26BrN3O and a molecular weight of 428.37 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
PubChem CID122607026
Molecular FormulaC22H26BrN3O
Molecular Weight428.37 g/mol
Exact Mass427.13
IUPAC Name1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCOc1ccc2c(c1)c(CN1CCN(C)CC1)cn2Cc1ccccc1Br
InChIInChI=1S/C22H26BrN3O/c1-24-9-11-25(12-10-24)14-18-16-26(15-17-5-3-4-6-21(17)23)22-8-7-19(27-2)13-20(18)22/h3-8,13,16H,9-12,14-15H2,1-2H3
InChIKeyRBVNPVHIRYVYMJ-UHFFFAOYSA-N
XLogP4.21
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole?
The IUPAC name of 1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole (CID 122607026) is 1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole is COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole?
The InChIKey is RBVNPVHIRYVYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O/c1-24-9-11-25(12-10-24)14-18-16-26(15-17-5-3-4-6-21(17)23)22-8-7-19(27-2)13-20(18)22/h3-8,13,16H,9-12,14-15H2,1-2H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole?
1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole has a molecular weight of 428.37 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 122607026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).