butyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate

C29H32N4O3 — CID 145292408

IUPACbutyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2ccc3c(C)cc(-c4ccc5[nH]cc(C)c5c4)nc3c2)CC1
InChIInChI=1S/C29H32N4O3/c1-4-5-14-36-29(35)33-12-10-32(11-13-33)28(34)22-6-8-23-19(2)15-26(31-27(23)17-22)21-7-9-25-24(16-21)20(3)18-30-25/h6-9,15-18,30H,4-5,10-14H2,1-3H3
InChIKeyYWGWXXIUAPHEEN-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.69
Rot. Bonds5

About butyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate

butyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate (PubChem CID 145292408) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is butyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
PubChem CID145292408
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Namebutyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2ccc3c(C)cc(-c4ccc5[nH]cc(C)c5c4)nc3c2)CC1
InChIInChI=1S/C29H32N4O3/c1-4-5-14-36-29(35)33-12-10-32(11-13-33)28(34)22-6-8-23-19(2)15-26(31-27(23)17-22)21-7-9-25-24(16-21)20(3)18-30-25/h6-9,15-18,30H,4-5,10-14H2,1-3H3
InChIKeyYWGWXXIUAPHEEN-UHFFFAOYSA-N
XLogP5.69
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate (CID 145292408) is butyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)c2ccc3c(C)cc(-c4ccc5[nH]cc(C)c5c4)nc3c2)CC1.
What is the InChIKey of butyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is YWGWXXIUAPHEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-4-5-14-36-29(35)33-12-10-32(11-13-33)28(34)22-6-8-23-19(2)15-26(31-27(23)17-22)21-7-9-25-24(16-21)20(3)18-30-25/h6-9,15-18,30H,4-5,10-14H2,1-3H3.
What are the key properties of butyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate?
butyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 145292408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).