4-bromo-6-phenoxy-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid

C27H24BrN3O4 — CID 142454033

IUPAC4-bromo-6-phenoxy-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(C(=O)N2CCNCC2)cc1
InChIInChI=1S/C27H24BrN3O4/c28-23-14-21(35-20-4-2-1-3-5-20)15-24-22(23)16-25(27(33)34)31(24)17-18-6-8-19(9-7-18)26(32)30-12-10-29-11-13-30/h1-9,14-16,29H,10-13,17H2,(H,33,34)
InChIKeyXVCRVAXPSVFXOY-UHFFFAOYSA-N
MW534.41 g/mol
LogP4.99
Rot. Bonds6

About 4-bromo-6-phenoxy-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid

4-bromo-6-phenoxy-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 142454033) has the molecular formula C27H24BrN3O4 and a molecular weight of 534.41 g/mol. Its IUPAC name is 4-bromo-6-phenoxy-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-6-phenoxy-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID142454033
Molecular FormulaC27H24BrN3O4
Molecular Weight534.41 g/mol
Exact Mass533.10
IUPAC Name4-bromo-6-phenoxy-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(C(=O)N2CCNCC2)cc1
InChIInChI=1S/C27H24BrN3O4/c28-23-14-21(35-20-4-2-1-3-5-20)15-24-22(23)16-25(27(33)34)31(24)17-18-6-8-19(9-7-18)26(32)30-12-10-29-11-13-30/h1-9,14-16,29H,10-13,17H2,(H,33,34)
InChIKeyXVCRVAXPSVFXOY-UHFFFAOYSA-N
XLogP4.99
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.41
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-phenoxy-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 4-bromo-6-phenoxy-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid (CID 142454033) is 4-bromo-6-phenoxy-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-6-phenoxy-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 4-bromo-6-phenoxy-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid is O=C(O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(C(=O)N2CCNCC2)cc1.
What is the InChIKey of 4-bromo-6-phenoxy-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is XVCRVAXPSVFXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O4/c28-23-14-21(35-20-4-2-1-3-5-20)15-24-22(23)16-25(27(33)34)31(24)17-18-6-8-19(9-7-18)26(32)30-12-10-29-11-13-30/h1-9,14-16,29H,10-13,17H2,(H,33,34).
What are the key properties of 4-bromo-6-phenoxy-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid?
4-bromo-6-phenoxy-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 534.41 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-phenoxy-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 142454033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).