methyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate

C25H30N4O4 — CID 40937306

IUPACmethyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)[C@H](C)C1
InChIInChI=1S/C25H30N4O4/c1-16-5-10-20-21(13-16)26-24(25(31)33-4)23(20)27-22(30)15-28-11-12-29(17(2)14-28)18-6-8-19(32-3)9-7-18/h5-10,13,17,26H,11-12,14-15H2,1-4H3,(H,27,30)/t17-/m1/s1
InChIKeySGUCUMIGUKCPMT-QGZVFWFLSA-N
MW450.54 g/mol
LogP3.42
Rot. Bonds6

About methyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate

methyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate (PubChem CID 40937306) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
PubChem CID40937306
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Namemethyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)[C@H](C)C1
InChIInChI=1S/C25H30N4O4/c1-16-5-10-20-21(13-16)26-24(25(31)33-4)23(20)27-22(30)15-28-11-12-29(17(2)14-28)18-6-8-19(32-3)9-7-18/h5-10,13,17,26H,11-12,14-15H2,1-4H3,(H,27,30)/t17-/m1/s1
InChIKeySGUCUMIGUKCPMT-QGZVFWFLSA-N
XLogP3.42
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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

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Related Compounds

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
N-(2,5-dimethoxyphenyl)-2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 17376696
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4678285
2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone
CID 3772999
methyl 3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 664042
methyl 6-methoxy-3-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 3817799
methyl 3-[[2-[(2S)-2-ethylpiperidin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 2007878
methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4019750
methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 7528545
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 98340125
ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 41010880

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate (CID 40937306) is methyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)[C@H](C)C1.
What is the InChIKey of methyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
The InChIKey is SGUCUMIGUKCPMT-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-16-5-10-20-21(13-16)26-24(25(31)33-4)23(20)27-22(30)15-28-11-12-29(17(2)14-28)18-6-8-19(32-3)9-7-18/h5-10,13,17,26H,11-12,14-15H2,1-4H3,(H,27,30)/t17-/m1/s1.
What are the key properties of methyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
methyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 40937306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).