4-bromo-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid

C28H26BrN3O4 — CID 142454142

IUPAC4-bromo-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
SMILESCN1CCN(C(=O)c2ccc(Cn3c(C(=O)O)cc4c(Br)cc(Oc5ccccc5)cc43)cc2)CC1
InChIInChI=1S/C28H26BrN3O4/c1-30-11-13-31(14-12-30)27(33)20-9-7-19(8-10-20)18-32-25-16-22(36-21-5-3-2-4-6-21)15-24(29)23(25)17-26(32)28(34)35/h2-10,15-17H,11-14,18H2,1H3,(H,34,35)
InChIKeyQYOQWZXCKUYJIN-UHFFFAOYSA-N
MW548.44 g/mol
LogP5.33
Rot. Bonds6

About 4-bromo-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid

4-bromo-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid (PubChem CID 142454142) has the molecular formula C28H26BrN3O4 and a molecular weight of 548.44 g/mol. Its IUPAC name is 4-bromo-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
PubChem CID142454142
Molecular FormulaC28H26BrN3O4
Molecular Weight548.44 g/mol
Exact Mass547.11
IUPAC Name4-bromo-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
SMILESCN1CCN(C(=O)c2ccc(Cn3c(C(=O)O)cc4c(Br)cc(Oc5ccccc5)cc43)cc2)CC1
InChIInChI=1S/C28H26BrN3O4/c1-30-11-13-31(14-12-30)27(33)20-9-7-19(8-10-20)18-32-25-16-22(36-21-5-3-2-4-6-21)15-24(29)23(25)17-26(32)28(34)35/h2-10,15-17H,11-14,18H2,1H3,(H,34,35)
InChIKeyQYOQWZXCKUYJIN-UHFFFAOYSA-N
XLogP5.33
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.44
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid (CID 142454142) is 4-bromo-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid is CN1CCN(C(=O)c2ccc(Cn3c(C(=O)O)cc4c(Br)cc(Oc5ccccc5)cc43)cc2)CC1.
What is the InChIKey of 4-bromo-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The InChIKey is QYOQWZXCKUYJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O4/c1-30-11-13-31(14-12-30)27(33)20-9-7-19(8-10-20)18-32-25-16-22(36-21-5-3-2-4-6-21)15-24(29)23(25)17-26(32)28(34)35/h2-10,15-17H,11-14,18H2,1H3,(H,34,35).
What are the key properties of 4-bromo-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
4-bromo-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid has a molecular weight of 548.44 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid is sourced from PubChem (CID 142454142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).