4-(5-bromoindol-1-yl)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide

C21H22BrFN2O2 — CID 91235704

IUPAC4-(5-bromoindol-1-yl)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide
SMILESCOc1ccc(F)cc1CCNC(=O)CCCn1ccc2cc(Br)ccc21
InChIInChI=1S/C21H22BrFN2O2/c1-27-20-7-5-18(23)14-16(20)8-10-24-21(26)3-2-11-25-12-9-15-13-17(22)4-6-19(15)25/h4-7,9,12-14H,2-3,8,10-11H2,1H3,(H,24,26)
InChIKeyRRKXVPXHRAPCCG-UHFFFAOYSA-N
MW433.32 g/mol
LogP4.69
Rot. Bonds8

About 4-(5-bromoindol-1-yl)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide

4-(5-bromoindol-1-yl)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide (PubChem CID 91235704) has the molecular formula C21H22BrFN2O2 and a molecular weight of 433.32 g/mol. Its IUPAC name is 4-(5-bromoindol-1-yl)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(5-bromoindol-1-yl)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide
PubChem CID91235704
Molecular FormulaC21H22BrFN2O2
Molecular Weight433.32 g/mol
Exact Mass432.08
IUPAC Name4-(5-bromoindol-1-yl)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide
SMILESCOc1ccc(F)cc1CCNC(=O)CCCn1ccc2cc(Br)ccc21
InChIInChI=1S/C21H22BrFN2O2/c1-27-20-7-5-18(23)14-16(20)8-10-24-21(26)3-2-11-25-12-9-15-13-17(22)4-6-19(15)25/h4-7,9,12-14H,2-3,8,10-11H2,1H3,(H,24,26)
InChIKeyRRKXVPXHRAPCCG-UHFFFAOYSA-N
XLogP4.69
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromoindol-1-yl)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(5-bromoindol-1-yl)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide (CID 91235704) is 4-(5-bromoindol-1-yl)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(5-bromoindol-1-yl)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(5-bromoindol-1-yl)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide is COc1ccc(F)cc1CCNC(=O)CCCn1ccc2cc(Br)ccc21.
What is the InChIKey of 4-(5-bromoindol-1-yl)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide?
The InChIKey is RRKXVPXHRAPCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O2/c1-27-20-7-5-18(23)14-16(20)8-10-24-21(26)3-2-11-25-12-9-15-13-17(22)4-6-19(15)25/h4-7,9,12-14H,2-3,8,10-11H2,1H3,(H,24,26).
What are the key properties of 4-(5-bromoindol-1-yl)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide?
4-(5-bromoindol-1-yl)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide has a molecular weight of 433.32 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromoindol-1-yl)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 91235704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).