4-[[3-(6-bromoindol-1-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid

C19H23BrN2O3 — CID 42537037

IUPAC4-[[3-(6-bromoindol-1-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCn1ccc2ccc(Br)cc21)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H23BrN2O3/c20-16-6-5-14-7-9-22(17(14)11-16)10-8-18(23)21-12-13-1-3-15(4-2-13)19(24)25/h5-7,9,11,13,15H,1-4,8,10,12H2,(H,21,23)(H,24,25)
InChIKeyXIUNFXZKIOHACZ-UHFFFAOYSA-N
MW407.31 g/mol
LogP3.80
Rot. Bonds6

About 4-[[3-(6-bromoindol-1-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[3-(6-bromoindol-1-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 42537037) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is 4-[[3-(6-bromoindol-1-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(6-bromoindol-1-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID42537037
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC Name4-[[3-(6-bromoindol-1-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCn1ccc2ccc(Br)cc21)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H23BrN2O3/c20-16-6-5-14-7-9-22(17(14)11-16)10-8-18(23)21-12-13-1-3-15(4-2-13)19(24)25/h5-7,9,11,13,15H,1-4,8,10,12H2,(H,21,23)(H,24,25)
InChIKeyXIUNFXZKIOHACZ-UHFFFAOYSA-N
XLogP3.80
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(6-bromoindol-1-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(6-bromoindol-1-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 42537037) is 4-[[3-(6-bromoindol-1-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(6-bromoindol-1-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(6-bromoindol-1-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid is O=C(CCn1ccc2ccc(Br)cc21)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[3-(6-bromoindol-1-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XIUNFXZKIOHACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c20-16-6-5-14-7-9-22(17(14)11-16)10-8-18(23)21-12-13-1-3-15(4-2-13)19(24)25/h5-7,9,11,13,15H,1-4,8,10,12H2,(H,21,23)(H,24,25).
What are the key properties of 4-[[3-(6-bromoindol-1-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[3-(6-bromoindol-1-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 407.31 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(6-bromoindol-1-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 42537037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).