methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate

C24H29N3O2 — CID 19936446

IUPACmethyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIInChI=1S/C24H29N3O2/c1-29-24(28)19-10-11-23-22(17-19)20(18-25-23)7-5-6-12-26-13-15-27(16-14-26)21-8-3-2-4-9-21/h2-4,8-11,17-18,25H,5-7,12-16H2,1H3
InChIKeyGTCRIIOPGCGQMP-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.10
Rot. Bonds7

About methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate

methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate (PubChem CID 19936446) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate
PubChem CID19936446
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Namemethyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIInChI=1S/C24H29N3O2/c1-29-24(28)19-10-11-23-22(17-19)20(18-25-23)7-5-6-12-26-13-15-27(16-14-26)21-8-3-2-4-9-21/h2-4,8-11,17-18,25H,5-7,12-16H2,1H3
InChIKeyGTCRIIOPGCGQMP-UHFFFAOYSA-N
XLogP4.10
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.10
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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Related Compounds

3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936429
methyl 3-[4-[4-(2-oxochromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
CID 15859292
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936443
methyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate
CID 15288323
methyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
CID 21190447
methyl 3-[4-[4-(7-fluoro-2-oxochromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
CID 21190460
3-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide
CID 57302731
methyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate
CID 174284025
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-amine
CID 19936462
3-(3-piperazin-1-ylpropyl)-1H-indole-5-carboxylic acid
CID 83947210
1-[4-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]pyridin-2-one
CID 118190841
3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-bromo-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one
CID 166633146

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate (CID 19936446) is methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1.
What is the InChIKey of methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate?
The InChIKey is GTCRIIOPGCGQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-29-24(28)19-10-11-23-22(17-19)20(18-25-23)7-5-6-12-26-13-15-27(16-14-26)21-8-3-2-4-9-21/h2-4,8-11,17-18,25H,5-7,12-16H2,1H3.
What are the key properties of methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate?
methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate has a molecular weight of 391.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 19936446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).