ethyl 4-[4-[(1H-indole-3-carbonylamino)methyl]piperidin-1-yl]butanoate

C21H29N3O3 — CID 53318070

IUPACethyl 4-[4-[(1H-indole-3-carbonylamino)methyl]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCC(CNC(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H29N3O3/c1-2-27-20(25)8-5-11-24-12-9-16(10-13-24)14-23-21(26)18-15-22-19-7-4-3-6-17(18)19/h3-4,6-7,15-16,22H,2,5,8-14H2,1H3,(H,23,26)
InChIKeyQRWAUTZUKGDJQZ-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.95
Rot. Bonds8

About ethyl 4-[4-[(1H-indole-3-carbonylamino)methyl]piperidin-1-yl]butanoate

ethyl 4-[4-[(1H-indole-3-carbonylamino)methyl]piperidin-1-yl]butanoate (PubChem CID 53318070) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethyl 4-[4-[(1H-indole-3-carbonylamino)methyl]piperidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(1H-indole-3-carbonylamino)methyl]piperidin-1-yl]butanoate
PubChem CID53318070
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nameethyl 4-[4-[(1H-indole-3-carbonylamino)methyl]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCC(CNC(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H29N3O3/c1-2-27-20(25)8-5-11-24-12-9-16(10-13-24)14-23-21(26)18-15-22-19-7-4-3-6-17(18)19/h3-4,6-7,15-16,22H,2,5,8-14H2,1H3,(H,23,26)
InChIKeyQRWAUTZUKGDJQZ-UHFFFAOYSA-N
XLogP2.95
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(1H-indole-3-carbonylamino)methyl]piperidin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-[(1H-indole-3-carbonylamino)methyl]piperidin-1-yl]butanoate (CID 53318070) is ethyl 4-[4-[(1H-indole-3-carbonylamino)methyl]piperidin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[(1H-indole-3-carbonylamino)methyl]piperidin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[(1H-indole-3-carbonylamino)methyl]piperidin-1-yl]butanoate is CCOC(=O)CCCN1CCC(CNC(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[4-[(1H-indole-3-carbonylamino)methyl]piperidin-1-yl]butanoate?
The InChIKey is QRWAUTZUKGDJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-2-27-20(25)8-5-11-24-12-9-16(10-13-24)14-23-21(26)18-15-22-19-7-4-3-6-17(18)19/h3-4,6-7,15-16,22H,2,5,8-14H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[4-[(1H-indole-3-carbonylamino)methyl]piperidin-1-yl]butanoate?
ethyl 4-[4-[(1H-indole-3-carbonylamino)methyl]piperidin-1-yl]butanoate has a molecular weight of 371.48 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(1H-indole-3-carbonylamino)methyl]piperidin-1-yl]butanoate is sourced from PubChem (CID 53318070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).