methyl 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate

C26H31N3O4 — CID 11168397

IUPACmethyl 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C26H31N3O4/c1-31-26(30)19-5-7-23-22(16-19)20(18-27-23)4-2-3-9-28-10-12-29(13-11-28)21-6-8-24-25(17-21)33-15-14-32-24/h5-8,16-18,27H,2-4,9-15H2,1H3
InChIKeyMDHVRPTXQRFWPA-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.87
Rot. Bonds7

About methyl 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate

methyl 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate (PubChem CID 11168397) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
PubChem CID11168397
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Namemethyl 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C26H31N3O4/c1-31-26(30)19-5-7-23-22(16-19)20(18-27-23)4-2-3-9-28-10-12-29(13-11-28)21-6-8-24-25(17-21)33-15-14-32-24/h5-8,16-18,27H,2-4,9-15H2,1H3
InChIKeyMDHVRPTXQRFWPA-UHFFFAOYSA-N
XLogP3.87
TPSA67.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate (CID 11168397) is methyl 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1.
What is the InChIKey of methyl 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
The InChIKey is MDHVRPTXQRFWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-31-26(30)19-5-7-23-22(16-19)20(18-27-23)4-2-3-9-28-10-12-29(13-11-28)21-6-8-24-25(17-21)33-15-14-32-24/h5-8,16-18,27H,2-4,9-15H2,1H3.
What are the key properties of methyl 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
methyl 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 11168397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).