methyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate

C25H27N3O3S — CID 151416469

IUPACmethyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(N3CCN(CCC(O)c4csc5ccccc45)CC3)cc2[nH]1
InChIInChI=1S/C25H27N3O3S/c1-31-25(30)22-14-17-6-7-18(15-21(17)26-22)28-12-10-27(11-13-28)9-8-23(29)20-16-32-24-5-3-2-4-19(20)24/h2-7,14-16,23,26,29H,8-13H2,1H3
InChIKeyOZPZESDIHHQONP-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.41
Rot. Bonds6

About methyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate

methyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate (PubChem CID 151416469) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is methyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate
PubChem CID151416469
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Namemethyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(N3CCN(CCC(O)c4csc5ccccc45)CC3)cc2[nH]1
InChIInChI=1S/C25H27N3O3S/c1-31-25(30)22-14-17-6-7-18(15-21(17)26-22)28-12-10-27(11-13-28)9-8-23(29)20-16-32-24-5-3-2-4-19(20)24/h2-7,14-16,23,26,29H,8-13H2,1H3
InChIKeyOZPZESDIHHQONP-UHFFFAOYSA-N
XLogP4.41
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate (CID 151416469) is methyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate is COC(=O)c1cc2ccc(N3CCN(CCC(O)c4csc5ccccc45)CC3)cc2[nH]1.
What is the InChIKey of methyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate?
The InChIKey is OZPZESDIHHQONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-31-25(30)22-14-17-6-7-18(15-21(17)26-22)28-12-10-27(11-13-28)9-8-23(29)20-16-32-24-5-3-2-4-19(20)24/h2-7,14-16,23,26,29H,8-13H2,1H3.
What are the key properties of methyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate?
methyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate has a molecular weight of 449.58 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 151416469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).