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

C23H27N4O3+ — CID 7528545

IUPACmethyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H26N4O3/c1-16-8-9-18-19(14-16)24-22(23(29)30-2)21(18)25-20(28)15-26-10-12-27(13-11-26)17-6-4-3-5-7-17/h3-9,14,24H,10-13,15H2,1-2H3,(H,25,28)/p+1
InChIKeyTVDKFCDREKTKKC-UHFFFAOYSA-O
MW407.49 g/mol
LogP1.61
Rot. Bonds5

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

methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 7528545) has the molecular formula C23H27N4O3+ and a molecular weight of 407.49 g/mol. Its IUPAC name is methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
PubChem CID7528545
Molecular FormulaC23H27N4O3+
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Namemethyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H26N4O3/c1-16-8-9-18-19(14-16)24-22(23(29)30-2)21(18)25-20(28)15-26-10-12-27(13-11-26)17-6-4-3-5-7-17/h3-9,14,24H,10-13,15H2,1-2H3,(H,25,28)/p+1
InChIKeyTVDKFCDREKTKKC-UHFFFAOYSA-O
XLogP1.61
TPSA78.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 7524670
methyl 3-[[2-(4-cyclohexylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 2014742
methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7587452
methyl 5-methyl-3-[(2-thiomorpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 7380780
methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2024768
methyl 3-[[2-[(2S)-2-ethylpiperidin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 2007878
ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944323
N-(2,6-diethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6985943
methyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 40937306
methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7390622
methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 664042
methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7407187

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate (CID 7528545) is methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is TVDKFCDREKTKKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O3/c1-16-8-9-18-19(14-16)24-22(23(29)30-2)21(18)25-20(28)15-26-10-12-27(13-11-26)17-6-4-3-5-7-17/h3-9,14,24H,10-13,15H2,1-2H3,(H,25,28)/p+1.
What are the key properties of methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 7528545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).