4-[(3-indol-1-ylpropanoylamino)methyl]benzoate

C19H17N2O3- — CID 9292192

IUPAC4-[(3-indol-1-ylpropanoylamino)methyl]benzoate
SMILESO=C(CCn1ccc2ccccc21)NCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C19H18N2O3/c22-18(20-13-14-5-7-16(8-6-14)19(23)24)10-12-21-11-9-15-3-1-2-4-17(15)21/h1-9,11H,10,12-13H2,(H,20,22)(H,23,24)/p-1
InChIKeyPSAWQSBKMARACC-UHFFFAOYSA-M
MW321.36 g/mol
LogP1.71
Rot. Bonds6

About 4-[(3-indol-1-ylpropanoylamino)methyl]benzoate

4-[(3-indol-1-ylpropanoylamino)methyl]benzoate (PubChem CID 9292192) has the molecular formula C19H17N2O3- and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-[(3-indol-1-ylpropanoylamino)methyl]benzoate.

Molecular Properties

Compound Name4-[(3-indol-1-ylpropanoylamino)methyl]benzoate
PubChem CID9292192
Molecular FormulaC19H17N2O3-
Molecular Weight321.36 g/mol
Exact Mass321.12
IUPAC Name4-[(3-indol-1-ylpropanoylamino)methyl]benzoate
SMILESO=C(CCn1ccc2ccccc21)NCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C19H18N2O3/c22-18(20-13-14-5-7-16(8-6-14)19(23)24)10-12-21-11-9-15-3-1-2-4-17(15)21/h1-9,11H,10,12-13H2,(H,20,22)(H,23,24)/p-1
InChIKeyPSAWQSBKMARACC-UHFFFAOYSA-M
XLogP1.71
TPSA74.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-indol-1-ylpropanoylamino)-2-methylpropanoic acid
CID 119236973
N-[(4-fluorophenyl)methyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide
CID 3336665
3-indol-1-yl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]propanamide
CID 18139649
2-indol-1-yl-N-[(4-methoxyphenyl)methyl]acetamide
CID 4224442
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-indol-1-ylpropanamide
CID 55976258
1-benzyl-3-(2-indol-1-ylethyl)urea
CID 110748972
N-(3-hydroxybutyl)-3-indol-1-ylpropanamide
CID 111429170
N-[2-(diethylamino)ethyl]-3-indol-1-ylpropanamide
CID 84556794
3-indol-1-yl-N-[(5-sulfamoylthiophen-2-yl)methyl]propanamide
CID 18284067
3-indol-1-yl-N-(4-pyrrolidin-1-ylbutyl)propanamide
CID 84556804
3-indol-1-yl-N-[2-(2-methylphenyl)ethyl]propanamide
CID 18114637
3-indol-1-yl-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide
CID 31830439

Frequently Asked Questions

What is the IUPAC name of 4-[(3-indol-1-ylpropanoylamino)methyl]benzoate?
The IUPAC name of 4-[(3-indol-1-ylpropanoylamino)methyl]benzoate (CID 9292192) is 4-[(3-indol-1-ylpropanoylamino)methyl]benzoate.
What is the SMILES notation for 4-[(3-indol-1-ylpropanoylamino)methyl]benzoate?
The canonical SMILES for 4-[(3-indol-1-ylpropanoylamino)methyl]benzoate is O=C(CCn1ccc2ccccc21)NCc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(3-indol-1-ylpropanoylamino)methyl]benzoate?
The InChIKey is PSAWQSBKMARACC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N2O3/c22-18(20-13-14-5-7-16(8-6-14)19(23)24)10-12-21-11-9-15-3-1-2-4-17(15)21/h1-9,11H,10,12-13H2,(H,20,22)(H,23,24)/p-1.
What are the key properties of 4-[(3-indol-1-ylpropanoylamino)methyl]benzoate?
4-[(3-indol-1-ylpropanoylamino)methyl]benzoate has a molecular weight of 321.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-indol-1-ylpropanoylamino)methyl]benzoate is sourced from PubChem (CID 9292192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).