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

C22H24N4O5 — CID 665154

IUPACmethyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H24N4O5/c1-14-5-3-6-15-18(14)19(20(23-15)22(29)30-2)24-17(27)13-25-8-10-26(11-9-25)21(28)16-7-4-12-31-16/h3-7,12,23H,8-11,13H2,1-2H3,(H,24,27)
InChIKeyMTVSVMQSCBDJGH-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.25
Rot. Bonds5

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

methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate (PubChem CID 665154) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate
PubChem CID665154
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Namemethyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H24N4O5/c1-14-5-3-6-15-18(14)19(20(23-15)22(29)30-2)24-17(27)13-25-8-10-26(11-9-25)21(28)16-7-4-12-31-16/h3-7,12,23H,8-11,13H2,1-2H3,(H,24,27)
InChIKeyMTVSVMQSCBDJGH-UHFFFAOYSA-N
XLogP2.25
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.25
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]-4-methyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate (CID 665154) is methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate?
The InChIKey is MTVSVMQSCBDJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-14-5-3-6-15-18(14)19(20(23-15)22(29)30-2)24-17(27)13-25-8-10-26(11-9-25)21(28)16-7-4-12-31-16/h3-7,12,23H,8-11,13H2,1-2H3,(H,24,27).
What are the key properties of methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate?
methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 2.25, 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]-4-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 665154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).