methyl 4-[[2-(7-amino-2,3-dihydroindol-1-yl)acetyl]amino]butanoate

C15H21N3O3 — CID 114456249

IUPACmethyl 4-[[2-(7-amino-2,3-dihydroindol-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCc2cccc(N)c21
InChIInChI=1S/C15H21N3O3/c1-21-14(20)6-3-8-17-13(19)10-18-9-7-11-4-2-5-12(16)15(11)18/h2,4-5H,3,6-10,16H2,1H3,(H,17,19)
InChIKeyHTPNDDPRCXTMNK-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.70
Rot. Bonds6

About methyl 4-[[2-(7-amino-2,3-dihydroindol-1-yl)acetyl]amino]butanoate

methyl 4-[[2-(7-amino-2,3-dihydroindol-1-yl)acetyl]amino]butanoate (PubChem CID 114456249) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 4-[[2-(7-amino-2,3-dihydroindol-1-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(7-amino-2,3-dihydroindol-1-yl)acetyl]amino]butanoate
PubChem CID114456249
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 4-[[2-(7-amino-2,3-dihydroindol-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCc2cccc(N)c21
InChIInChI=1S/C15H21N3O3/c1-21-14(20)6-3-8-17-13(19)10-18-9-7-11-4-2-5-12(16)15(11)18/h2,4-5H,3,6-10,16H2,1H3,(H,17,19)
InChIKeyHTPNDDPRCXTMNK-UHFFFAOYSA-N
XLogP0.70
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(7-amino-2,3-dihydroindol-1-yl)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(7-amino-2,3-dihydroindol-1-yl)acetyl]amino]butanoate (CID 114456249) is methyl 4-[[2-(7-amino-2,3-dihydroindol-1-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(7-amino-2,3-dihydroindol-1-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(7-amino-2,3-dihydroindol-1-yl)acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN1CCc2cccc(N)c21.
What is the InChIKey of methyl 4-[[2-(7-amino-2,3-dihydroindol-1-yl)acetyl]amino]butanoate?
The InChIKey is HTPNDDPRCXTMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-21-14(20)6-3-8-17-13(19)10-18-9-7-11-4-2-5-12(16)15(11)18/h2,4-5H,3,6-10,16H2,1H3,(H,17,19).
What are the key properties of methyl 4-[[2-(7-amino-2,3-dihydroindol-1-yl)acetyl]amino]butanoate?
methyl 4-[[2-(7-amino-2,3-dihydroindol-1-yl)acetyl]amino]butanoate has a molecular weight of 291.35 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(7-amino-2,3-dihydroindol-1-yl)acetyl]amino]butanoate is sourced from PubChem (CID 114456249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).