ethyl 5-[[4-(4-acetylpiperazin-1-yl)-2-amino-4-oxobutanoyl]amino]-1H-indole-2-carboxylate

C21H27N5O5 — CID 175145443

IUPACethyl 5-[[4-(4-acetylpiperazin-1-yl)-2-amino-4-oxobutanoyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)C(N)CC(=O)N3CCN(C(C)=O)CC3)ccc2[nH]1
InChIInChI=1S/C21H27N5O5/c1-3-31-21(30)18-11-14-10-15(4-5-17(14)24-18)23-20(29)16(22)12-19(28)26-8-6-25(7-9-26)13(2)27/h4-5,10-11,16,24H,3,6-9,12,22H2,1-2H3,(H,23,29)
InChIKeyGTHQRXMSGSJSBF-UHFFFAOYSA-N
MW429.48 g/mol
LogP0.69
Rot. Bonds6

About ethyl 5-[[4-(4-acetylpiperazin-1-yl)-2-amino-4-oxobutanoyl]amino]-1H-indole-2-carboxylate

ethyl 5-[[4-(4-acetylpiperazin-1-yl)-2-amino-4-oxobutanoyl]amino]-1H-indole-2-carboxylate (PubChem CID 175145443) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is ethyl 5-[[4-(4-acetylpiperazin-1-yl)-2-amino-4-oxobutanoyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(4-acetylpiperazin-1-yl)-2-amino-4-oxobutanoyl]amino]-1H-indole-2-carboxylate
PubChem CID175145443
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Nameethyl 5-[[4-(4-acetylpiperazin-1-yl)-2-amino-4-oxobutanoyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)C(N)CC(=O)N3CCN(C(C)=O)CC3)ccc2[nH]1
InChIInChI=1S/C21H27N5O5/c1-3-31-21(30)18-11-14-10-15(4-5-17(14)24-18)23-20(29)16(22)12-19(28)26-8-6-25(7-9-26)13(2)27/h4-5,10-11,16,24H,3,6-9,12,22H2,1-2H3,(H,23,29)
InChIKeyGTHQRXMSGSJSBF-UHFFFAOYSA-N
XLogP0.69
TPSA137.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(4-acetylpiperazin-1-yl)-2-amino-4-oxobutanoyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[[4-(4-acetylpiperazin-1-yl)-2-amino-4-oxobutanoyl]amino]-1H-indole-2-carboxylate (CID 175145443) is ethyl 5-[[4-(4-acetylpiperazin-1-yl)-2-amino-4-oxobutanoyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(4-acetylpiperazin-1-yl)-2-amino-4-oxobutanoyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[[4-(4-acetylpiperazin-1-yl)-2-amino-4-oxobutanoyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)C(N)CC(=O)N3CCN(C(C)=O)CC3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[[4-(4-acetylpiperazin-1-yl)-2-amino-4-oxobutanoyl]amino]-1H-indole-2-carboxylate?
The InChIKey is GTHQRXMSGSJSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-3-31-21(30)18-11-14-10-15(4-5-17(14)24-18)23-20(29)16(22)12-19(28)26-8-6-25(7-9-26)13(2)27/h4-5,10-11,16,24H,3,6-9,12,22H2,1-2H3,(H,23,29).
What are the key properties of ethyl 5-[[4-(4-acetylpiperazin-1-yl)-2-amino-4-oxobutanoyl]amino]-1H-indole-2-carboxylate?
ethyl 5-[[4-(4-acetylpiperazin-1-yl)-2-amino-4-oxobutanoyl]amino]-1H-indole-2-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(4-acetylpiperazin-1-yl)-2-amino-4-oxobutanoyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 175145443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).