methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

C19H19N3O3 — CID 22418639

IUPACmethyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(N)cc1
InChIInChI=1S/C19H19N3O3/c1-25-19(24)17(22-18(23)12-6-8-14(20)9-7-12)10-13-11-21-16-5-3-2-4-15(13)16/h2-9,11,17,21H,10,20H2,1H3,(H,22,23)
InChIKeyORDXXYPCENJWJW-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.26
Rot. Bonds5

About methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 22418639) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID22418639
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Namemethyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(N)cc1
InChIInChI=1S/C19H19N3O3/c1-25-19(24)17(22-18(23)12-6-8-14(20)9-7-12)10-13-11-21-16-5-3-2-4-15(13)16/h2-9,11,17,21H,10,20H2,1H3,(H,22,23)
InChIKeyORDXXYPCENJWJW-UHFFFAOYSA-N
XLogP2.26
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 71697971
methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 11146575
methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 2451124
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
methyl 3-(1H-indol-3-yl)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 42897011
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 18086563
methyl (2R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7613365
N-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 7596511

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (CID 22418639) is methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(N)cc1.
What is the InChIKey of methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is ORDXXYPCENJWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-25-19(24)17(22-18(23)12-6-8-14(20)9-7-12)10-13-11-21-16-5-3-2-4-15(13)16/h2-9,11,17,21H,10,20H2,1H3,(H,22,23).
What are the key properties of methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 337.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 22418639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).