4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid

C33H29BrN2O3 — CID 71091029

IUPAC4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid
SMILESCCc1cc(-c2ccccc2Cn2ccc3cc(C(=O)NC(C)c4ccc(Br)cc4)ccc32)ccc1C(=O)O
InChIInChI=1S/C33H29BrN2O3/c1-3-22-18-24(10-14-30(22)33(38)39)29-7-5-4-6-27(29)20-36-17-16-25-19-26(11-15-31(25)36)32(37)35-21(2)23-8-12-28(34)13-9-23/h4-19,21H,3,20H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyYZPJTAGSRAOHOR-UHFFFAOYSA-N
MW581.51 g/mol
LogP7.87
Rot. Bonds8

About 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid

4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid (PubChem CID 71091029) has the molecular formula C33H29BrN2O3 and a molecular weight of 581.51 g/mol. Its IUPAC name is 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid.

Molecular Properties

Compound Name4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid
PubChem CID71091029
Molecular FormulaC33H29BrN2O3
Molecular Weight581.51 g/mol
Exact Mass580.14
IUPAC Name4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid
SMILESCCc1cc(-c2ccccc2Cn2ccc3cc(C(=O)NC(C)c4ccc(Br)cc4)ccc32)ccc1C(=O)O
InChIInChI=1S/C33H29BrN2O3/c1-3-22-18-24(10-14-30(22)33(38)39)29-7-5-4-6-27(29)20-36-17-16-25-19-26(11-15-31(25)36)32(37)35-21(2)23-8-12-28(34)13-9-23/h4-19,21H,3,20H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyYZPJTAGSRAOHOR-UHFFFAOYSA-N
XLogP7.87
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.51
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid?
The IUPAC name of 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid (CID 71091029) is 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid.
What is the SMILES notation for 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid?
The canonical SMILES for 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid is CCc1cc(-c2ccccc2Cn2ccc3cc(C(=O)NC(C)c4ccc(Br)cc4)ccc32)ccc1C(=O)O.
What is the InChIKey of 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid?
The InChIKey is YZPJTAGSRAOHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrN2O3/c1-3-22-18-24(10-14-30(22)33(38)39)29-7-5-4-6-27(29)20-36-17-16-25-19-26(11-15-31(25)36)32(37)35-21(2)23-8-12-28(34)13-9-23/h4-19,21H,3,20H2,1-2H3,(H,35,37)(H,38,39).
What are the key properties of 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid?
4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid has a molecular weight of 581.51 g/mol, XLogP of 7.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-[1-(4-bromophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid is sourced from PubChem (CID 71091029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).