ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate

C21H24N2O2 — CID 19024740

IUPACethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(Cc2cccc(N)c2)c2ccccc21
InChIInChI=1S/C21H24N2O2/c1-2-25-21(24)11-6-12-23-15-17(19-9-3-4-10-20(19)23)13-16-7-5-8-18(22)14-16/h3-5,7-10,14-15H,2,6,11-13,22H2,1H3
InChIKeyRZICKWUOKYSRMO-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.16
Rot. Bonds7

About ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate

ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate (PubChem CID 19024740) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate
PubChem CID19024740
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Nameethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(Cc2cccc(N)c2)c2ccccc21
InChIInChI=1S/C21H24N2O2/c1-2-25-21(24)11-6-12-23-15-17(19-9-3-4-10-20(19)23)13-16-7-5-8-18(22)14-16/h3-5,7-10,14-15H,2,6,11-13,22H2,1H3
InChIKeyRZICKWUOKYSRMO-UHFFFAOYSA-N
XLogP4.16
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate (CID 19024740) is ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate is CCOC(=O)CCCn1cc(Cc2cccc(N)c2)c2ccccc21.
What is the InChIKey of ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate?
The InChIKey is RZICKWUOKYSRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-2-25-21(24)11-6-12-23-15-17(19-9-3-4-10-20(19)23)13-16-7-5-8-18(22)14-16/h3-5,7-10,14-15H,2,6,11-13,22H2,1H3.
What are the key properties of ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate?
ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate has a molecular weight of 336.44 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate is sourced from PubChem (CID 19024740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).