3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid

C33H29BrN2O3 — CID 71090301

IUPAC3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)cc(-c2ccccc2Cn2ccc3cc(C(=O)N[C@H](C)c4ccc(Br)cc4)ccc32)c1
InChIInChI=1S/C33H29BrN2O3/c1-3-22-16-27(19-28(17-22)33(38)39)30-7-5-4-6-26(30)20-36-15-14-24-18-25(10-13-31(24)36)32(37)35-21(2)23-8-11-29(34)12-9-23/h4-19,21H,3,20H2,1-2H3,(H,35,37)(H,38,39)/t21-/m1/s1
InChIKeyGTNPVIWWEYYMBQ-OAQYLSRUSA-N
MW581.51 g/mol
LogP7.87
Rot. Bonds8

About 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid

3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid (PubChem CID 71090301) has the molecular formula C33H29BrN2O3 and a molecular weight of 581.51 g/mol. Its IUPAC name is 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid.

Molecular Properties

Compound Name3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid
PubChem CID71090301
Molecular FormulaC33H29BrN2O3
Molecular Weight581.51 g/mol
Exact Mass580.14
IUPAC Name3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)cc(-c2ccccc2Cn2ccc3cc(C(=O)N[C@H](C)c4ccc(Br)cc4)ccc32)c1
InChIInChI=1S/C33H29BrN2O3/c1-3-22-16-27(19-28(17-22)33(38)39)30-7-5-4-6-26(30)20-36-15-14-24-18-25(10-13-31(24)36)32(37)35-21(2)23-8-11-29(34)12-9-23/h4-19,21H,3,20H2,1-2H3,(H,35,37)(H,38,39)/t21-/m1/s1
InChIKeyGTNPVIWWEYYMBQ-OAQYLSRUSA-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 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid?
The IUPAC name of 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid (CID 71090301) is 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid.
What is the SMILES notation for 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid?
The canonical SMILES for 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid is CCc1cc(C(=O)O)cc(-c2ccccc2Cn2ccc3cc(C(=O)N[C@H](C)c4ccc(Br)cc4)ccc32)c1.
What is the InChIKey of 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid?
The InChIKey is GTNPVIWWEYYMBQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H29BrN2O3/c1-3-22-16-27(19-28(17-22)33(38)39)30-7-5-4-6-26(30)20-36-15-14-24-18-25(10-13-31(24)36)32(37)35-21(2)23-8-11-29(34)12-9-23/h4-19,21H,3,20H2,1-2H3,(H,35,37)(H,38,39)/t21-/m1/s1.
What are the key properties of 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid?
3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-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 3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid is sourced from PubChem (CID 71090301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).