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

C25H31N3O3 — CID 11247206

IUPACmethyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(OC)cc4)CC3)c2c1
InChIInChI=1S/C25H31N3O3/c1-30-22-9-7-21(8-10-22)28-15-13-27(14-16-28)12-4-3-5-20-18-26-24-11-6-19(17-23(20)24)25(29)31-2/h6-11,17-18,26H,3-5,12-16H2,1-2H3
InChIKeyLIPBRTUWGKEQNE-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.11
Rot. Bonds8

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

methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate (PubChem CID 11247206) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
PubChem CID11247206
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Namemethyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(OC)cc4)CC3)c2c1
InChIInChI=1S/C25H31N3O3/c1-30-22-9-7-21(8-10-22)28-15-13-27(14-16-28)12-4-3-5-20-18-26-24-11-6-19(17-23(20)24)25(29)31-2/h6-11,17-18,26H,3-5,12-16H2,1-2H3
InChIKeyLIPBRTUWGKEQNE-UHFFFAOYSA-N
XLogP4.11
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate (CID 11247206) is methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(OC)cc4)CC3)c2c1.
What is the InChIKey of methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
The InChIKey is LIPBRTUWGKEQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-30-22-9-7-21(8-10-22)28-15-13-27(14-16-28)12-4-3-5-20-18-26-24-11-6-19(17-23(20)24)25(29)31-2/h6-11,17-18,26H,3-5,12-16H2,1-2H3.
What are the key properties of methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 11247206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).