4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid

C24H28N2O3 — CID 90466744

IUPAC4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCCCCC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H28N2O3/c1-16-14-22(29-2)20(19-11-12-25-23(16)19)15-26-13-5-3-4-6-21(26)17-7-9-18(10-8-17)24(27)28/h7-12,14,21,25H,3-6,13,15H2,1-2H3,(H,27,28)
InChIKeyXYGTZXFQCWULFR-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.30
Rot. Bonds5

About 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid

4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid (PubChem CID 90466744) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
PubChem CID90466744
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCCCCC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H28N2O3/c1-16-14-22(29-2)20(19-11-12-25-23(16)19)15-26-13-5-3-4-6-21(26)17-7-9-18(10-8-17)24(27)28/h7-12,14,21,25H,3-6,13,15H2,1-2H3,(H,27,28)
InChIKeyXYGTZXFQCWULFR-UHFFFAOYSA-N
XLogP5.30
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid
CID 174345665
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
CID 166460827
2-amino-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176939626
4-[(2S,4S)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158652
4-[(2R,4R)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158458
4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158625
3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane
CID 176939697
4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid
CID 174348461
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid
CID 90466446
4-[(2R,4R)-4-cyclobutyloxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158269
2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176842182
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 166762650

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid?
The IUPAC name of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid (CID 90466744) is 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCCCCC1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid?
The InChIKey is XYGTZXFQCWULFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-16-14-22(29-2)20(19-11-12-25-23(16)19)15-26-13-5-3-4-6-21(26)17-7-9-18(10-8-17)24(27)28/h7-12,14,21,25H,3-6,13,15H2,1-2H3,(H,27,28).
What are the key properties of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid?
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid has a molecular weight of 392.50 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid is sourced from PubChem (CID 90466744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).