4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid

C20H20N2O3 — CID 110453291

IUPAC4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2c[nH]c3ccccc23)N2CCOCC2)cc1
InChIInChI=1S/C20H20N2O3/c23-20(24)15-7-5-14(6-8-15)19(22-9-11-25-12-10-22)17-13-21-18-4-2-1-3-16(17)18/h1-8,13,19,21H,9-12H2,(H,23,24)
InChIKeyNTSARKYZCCLPGR-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.29
Rot. Bonds4

About 4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid

4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid (PubChem CID 110453291) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid
PubChem CID110453291
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2c[nH]c3ccccc23)N2CCOCC2)cc1
InChIInChI=1S/C20H20N2O3/c23-20(24)15-7-5-14(6-8-15)19(22-9-11-25-12-10-22)17-13-21-18-4-2-1-3-16(17)18/h1-8,13,19,21H,9-12H2,(H,23,24)
InChIKeyNTSARKYZCCLPGR-UHFFFAOYSA-N
XLogP3.29
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate
CID 110453317
[4-[1H-indol-3-yl(pyrrolidin-1-yl)methyl]phenyl] acetate
CID 110453316
4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid
CID 110453289
4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline
CID 110453280
3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride
CID 171285015
2-[(S)-morpholin-4-yl(phenyl)methyl]phenol
CID 36690968
(3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 93052060
(2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide
CID 95781093
1H-indol-3-yl(morpholin-4-yl)methanone
CID 1481812
2-[morpholin-4-yl-(4-phenylphenyl)methyl]phenol
CID 102327495
2-[(4-fluorophenyl)-morpholin-4-ylmethyl]phenol
CID 102355502
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-ylacetamide
CID 9450428

Frequently Asked Questions

What is the IUPAC name of 4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid?
The IUPAC name of 4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid (CID 110453291) is 4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid?
The canonical SMILES for 4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid is O=C(O)c1ccc(C(c2c[nH]c3ccccc23)N2CCOCC2)cc1.
What is the InChIKey of 4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid?
The InChIKey is NTSARKYZCCLPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-20(24)15-7-5-14(6-8-15)19(22-9-11-25-12-10-22)17-13-21-18-4-2-1-3-16(17)18/h1-8,13,19,21H,9-12H2,(H,23,24).
What are the key properties of 4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid?
4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid has a molecular weight of 336.39 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 110453291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).