methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C26H30N4O3 — CID 30863859

IUPACmethyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(Cc2ccccc2)CC1)CC3
InChIInChI=1S/C26H30N4O3/c1-33-26(32)20-7-8-23-21(15-20)22-17-30(10-9-24(22)27-23)25(31)18-29-13-11-28(12-14-29)16-19-5-3-2-4-6-19/h2-8,15,27H,9-14,16-18H2,1H3
InChIKeyIOMXUOQBIAREOZ-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.66
Rot. Bonds5

About methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 30863859) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID30863859
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Namemethyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(Cc2ccccc2)CC1)CC3
InChIInChI=1S/C26H30N4O3/c1-33-26(32)20-7-8-23-21(15-20)22-17-30(10-9-24(22)27-23)25(31)18-29-13-11-28(12-14-29)16-19-5-3-2-4-6-19/h2-8,15,27H,9-14,16-18H2,1H3
InChIKeyIOMXUOQBIAREOZ-UHFFFAOYSA-N
XLogP2.66
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate with MolForge

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Related Compounds

2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 30863873
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
methyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 86860963
methyl 2-(3-pyridin-3-ylpropanoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757949
methyl 2-[2-(3,4-dimethoxyphenyl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757407
methyl 2-(thiophene-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757347
2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 86895266
methyl 2-[2-[(4R)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756885
2-propanoyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 56766556
1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 86874951
methyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32758204
methyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757120

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 30863859) is methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(Cc2ccccc2)CC1)CC3.
What is the InChIKey of methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is IOMXUOQBIAREOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-33-26(32)20-7-8-23-21(15-20)22-17-30(10-9-24(22)27-23)25(31)18-29-13-11-28(12-14-29)16-19-5-3-2-4-6-19/h2-8,15,27H,9-14,16-18H2,1H3.
What are the key properties of methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 30863859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).