methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate

C24H26N4O5 — CID 664991

IUPACmethyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H26N4O5/c1-31-24(30)23-22(17-4-2-3-5-18(17)25-23)26-21(29)14-28-10-8-27(9-11-28)13-16-6-7-19-20(12-16)33-15-32-19/h2-7,12,25H,8-11,13-15H2,1H3,(H,26,29)
InChIKeyCJFDUIYFAFOGGV-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.44
Rot. Bonds6

About methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate

methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 664991) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID664991
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Namemethyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H26N4O5/c1-31-24(30)23-22(17-4-2-3-5-18(17)25-23)26-21(29)14-28-10-8-27(9-11-28)13-16-6-7-19-20(12-16)33-15-32-19/h2-7,12,25H,8-11,13-15H2,1H3,(H,26,29)
InChIKeyCJFDUIYFAFOGGV-UHFFFAOYSA-N
XLogP2.44
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 56689811
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4678285
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2571773
methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 4678245
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 2474731
methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22199726
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one
CID 45494575
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide
CID 110851797
methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 664042

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (CID 664991) is methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is CJFDUIYFAFOGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-31-24(30)23-22(17-4-2-3-5-18(17)25-23)26-21(29)14-28-10-8-27(9-11-28)13-16-6-7-19-20(12-16)33-15-32-19/h2-7,12,25H,8-11,13-15H2,1H3,(H,26,29).
What are the key properties of methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 664991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).