ethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate

C20H26N4O4 — CID 42568817

IUPACethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C20H26N4O4/c1-2-28-20(27)24-12-10-23(11-13-24)18(25)8-5-9-21-19(26)17-14-15-6-3-4-7-16(15)22-17/h3-4,6-7,14,22H,2,5,8-13H2,1H3,(H,21,26)
InChIKeyXDAYYPHSLIWADS-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.98
Rot. Bonds6

About ethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate

ethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate (PubChem CID 42568817) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate
PubChem CID42568817
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Nameethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C20H26N4O4/c1-2-28-20(27)24-12-10-23(11-13-24)18(25)8-5-9-21-19(26)17-14-15-6-3-4-7-16(15)22-17/h3-4,6-7,14,22H,2,5,8-13H2,1H3,(H,21,26)
InChIKeyXDAYYPHSLIWADS-UHFFFAOYSA-N
XLogP1.98
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide
CID 86938809
methyl 6-(1H-indole-2-carbonylamino)hexanoate
CID 43407298
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1H-indole-2-carboxamide
CID 94800993
ethyl 3-[[(3R)-3-[(1H-indole-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]propanoate
CID 25461417
N-(6-hydroxyhexyl)-1H-indole-2-carboxamide
CID 11492630
ethyl 4-[(5-fluoro-1H-indole-2-carbonyl)amino]butanoate
CID 37254903
N-[3-(2-methoxyethoxy)propyl]-1H-indole-2-carboxamide
CID 51979700
N-[4-(2-methoxyethoxy)butyl]-1H-indole-2-carboxamide
CID 115599717
1-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-5-piperidin-1-ylpentane-1,5-dione
CID 29140624
N-(3-pyrrol-1-ylpropyl)-1H-indole-2-carboxamide
CID 90500503
ethyl 2-[4-[(5-cyano-1H-indole-2-carbonyl)amino]butanoylamino]acetate
CID 10618238
N-(2-piperidin-1-ylethyl)-1H-indole-2-carboxamide
CID 2219273

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate (CID 42568817) is ethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCCNC(=O)c2cc3ccccc3[nH]2)CC1.
What is the InChIKey of ethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate?
The InChIKey is XDAYYPHSLIWADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-2-28-20(27)24-12-10-23(11-13-24)18(25)8-5-9-21-19(26)17-14-15-6-3-4-7-16(15)22-17/h3-4,6-7,14,22H,2,5,8-13H2,1H3,(H,21,26).
What are the key properties of ethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate?
ethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 1.98, 6 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-2-carbonylamino)butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 42568817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).