methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate

C21H22N4O5 — CID 664619

IUPACmethyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H22N4O5/c1-29-21(28)19-18(14-5-2-3-6-15(14)22-19)23-17(26)13-24-8-10-25(11-9-24)20(27)16-7-4-12-30-16/h2-7,12,22H,8-11,13H2,1H3,(H,23,26)
InChIKeyHXGVDMIMNOFHDV-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.94
Rot. Bonds5

About methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate

methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 664619) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID664619
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Namemethyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H22N4O5/c1-29-21(28)19-18(14-5-2-3-6-15(14)22-19)23-17(26)13-24-8-10-25(11-9-24)20(27)16-7-4-12-30-16/h2-7,12,22H,8-11,13H2,1H3,(H,23,26)
InChIKeyHXGVDMIMNOFHDV-UHFFFAOYSA-N
XLogP1.94
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (CID 664619) is methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is HXGVDMIMNOFHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-29-21(28)19-18(14-5-2-3-6-15(14)22-19)23-17(26)13-24-8-10-25(11-9-24)20(27)16-7-4-12-30-16/h2-7,12,22H,8-11,13H2,1H3,(H,23,26).
What are the key properties of methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 664619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).