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

C23H26N4O3 — CID 56689811

IUPACmethyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N4O3/c1-30-23(29)22-21(18-9-5-6-10-19(18)24-22)25-20(28)16-27-13-11-26(12-14-27)15-17-7-3-2-4-8-17/h2-10,24H,11-16H2,1H3,(H,25,28)
InChIKeyKSRCIPBCFVZSBV-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.71
Rot. Bonds6

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

methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 56689811) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
PubChem CID56689811
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Namemethyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N4O3/c1-30-23(29)22-21(18-9-5-6-10-19(18)24-22)25-20(28)16-27-13-11-26(12-14-27)15-17-7-3-2-4-8-17/h2-10,24H,11-16H2,1H3,(H,25,28)
InChIKeyKSRCIPBCFVZSBV-UHFFFAOYSA-N
XLogP2.71
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4678285
methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 658228
methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 664991
methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 4678245
methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4019750
methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 664042
methyl 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 2004173
methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 1414494
2-(4-benzylpiperazin-1-yl)-N-(2,6-dichlorophenyl)acetamide
CID 2697466
ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3470366
cyclohexyl-[2-[(2-methoxycarbonyl-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium
CID 6955314
(4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone
CID 113204222

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate (CID 56689811) is methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is KSRCIPBCFVZSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-30-23(29)22-21(18-9-5-6-10-19(18)24-22)25-20(28)16-27-13-11-26(12-14-27)15-17-7-3-2-4-8-17/h2-10,24H,11-16H2,1H3,(H,25,28).
What are the key properties of methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 56689811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).