methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate

C24H28N4O4 — CID 4678285

IUPACmethyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H28N4O4/c1-31-18-8-9-19-20(14-18)25-23(24(30)32-2)22(19)26-21(29)16-28-12-10-27(11-13-28)15-17-6-4-3-5-7-17/h3-9,14,25H,10-13,15-16H2,1-2H3,(H,26,29)
InChIKeyDGMARPYRGNLGJY-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.72
Rot. Bonds7

About methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate

methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate (PubChem CID 4678285) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
PubChem CID4678285
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Namemethyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H28N4O4/c1-31-18-8-9-19-20(14-18)25-23(24(30)32-2)22(19)26-21(29)16-28-12-10-27(11-13-28)15-17-6-4-3-5-7-17/h3-9,14,25H,10-13,15-16H2,1-2H3,(H,26,29)
InChIKeyDGMARPYRGNLGJY-UHFFFAOYSA-N
XLogP2.72
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-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-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4019750
methyl 6-methoxy-3-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 3817799
methyl 6-methoxy-3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 51454451
methyl 6-methoxy-3-[[2-[(3S)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 40954922
methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 664991
methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate
CID 5135430
methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 4678245
methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 658228
ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3470366
methyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 40937306
methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate
CID 7530140

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate (CID 4678285) is methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate?
The InChIKey is DGMARPYRGNLGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-31-18-8-9-19-20(14-18)25-23(24(30)32-2)22(19)26-21(29)16-28-12-10-27(11-13-28)15-17-6-4-3-5-7-17/h3-9,14,25H,10-13,15-16H2,1-2H3,(H,26,29).
What are the key properties of methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate?
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 4678285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).