methyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate

C32H44N6O6 — CID 159305964

IUPACmethyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate
SMILESCOC(=O)C1=CCCc2cc(C(=O)N3CCN(C)CC3)[nH]c21.COC(=O)C1CCCc2cc(C(=O)N3CCN(C)CC3)[nH]c21
InChIInChI=1S/C16H23N3O3.C16H21N3O3/c2*1-18-6-8-19(9-7-18)15(20)13-10-11-4-3-5-12(14(11)17-13)16(21)22-2/h10,12,17H,3-9H2,1-2H3;5,10,17H,3-4,6-9H2,1-2H3
InChIKeyLBXPFIMOQPQGCK-UHFFFAOYSA-N
MW608.74 g/mol
LogP1.90
Rot. Bonds4

About methyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate

methyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate (PubChem CID 159305964) has the molecular formula C32H44N6O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is methyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate
PubChem CID159305964
Molecular FormulaC32H44N6O6
Molecular Weight608.74 g/mol
Exact Mass608.33
IUPAC Namemethyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate
SMILESCOC(=O)C1=CCCc2cc(C(=O)N3CCN(C)CC3)[nH]c21.COC(=O)C1CCCc2cc(C(=O)N3CCN(C)CC3)[nH]c21
InChIInChI=1S/C16H23N3O3.C16H21N3O3/c2*1-18-6-8-19(9-7-18)15(20)13-10-11-4-3-5-12(14(11)17-13)16(21)22-2/h10,12,17H,3-9H2,1-2H3;5,10,17H,3-4,6-9H2,1-2H3
InChIKeyLBXPFIMOQPQGCK-UHFFFAOYSA-N
XLogP1.90
TPSA131.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate?
The IUPAC name of methyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate (CID 159305964) is methyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate?
The canonical SMILES for methyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate is COC(=O)C1=CCCc2cc(C(=O)N3CCN(C)CC3)[nH]c21.COC(=O)C1CCCc2cc(C(=O)N3CCN(C)CC3)[nH]c21.
What is the InChIKey of methyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate?
The InChIKey is LBXPFIMOQPQGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.C16H21N3O3/c2*1-18-6-8-19(9-7-18)15(20)13-10-11-4-3-5-12(14(11)17-13)16(21)22-2/h10,12,17H,3-9H2,1-2H3;5,10,17H,3-4,6-9H2,1-2H3.
What are the key properties of methyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate?
methyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate has a molecular weight of 608.74 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate is sourced from PubChem (CID 159305964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).