[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[4-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]methanone

C38H47N5O4 — CID 118669892

IUPAC[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[4-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]methanone
SMILESCc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Oc3ccc(C(=O)N4CCN(CCc5ccc6c(c5)OCO6)CC4)cc3)cc12
InChIInChI=1S/C38H47N5O4/c1-28-29(2)43(15-4-14-40-19-17-39(3)18-20-40)35-11-10-33(26-34(28)35)47-32-8-6-31(7-9-32)38(44)42-23-21-41(22-24-42)16-13-30-5-12-36-37(25-30)46-27-45-36/h5-12,25-26H,4,13-24,27H2,1-3H3
InChIKeyRDLIPYRJHSHOQJ-UHFFFAOYSA-N
MW637.83 g/mol
LogP5.42
Rot. Bonds10

About [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[4-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]methanone

[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[4-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]methanone (PubChem CID 118669892) has the molecular formula C38H47N5O4 and a molecular weight of 637.83 g/mol. Its IUPAC name is [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[4-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[4-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]methanone
PubChem CID118669892
Molecular FormulaC38H47N5O4
Molecular Weight637.83 g/mol
Exact Mass637.36
IUPAC Name[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[4-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]methanone
SMILESCc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Oc3ccc(C(=O)N4CCN(CCc5ccc6c(c5)OCO6)CC4)cc3)cc12
InChIInChI=1S/C38H47N5O4/c1-28-29(2)43(15-4-14-40-19-17-39(3)18-20-40)35-11-10-33(26-34(28)35)47-32-8-6-31(7-9-32)38(44)42-23-21-41(22-24-42)16-13-30-5-12-36-37(25-30)46-27-45-36/h5-12,25-26H,4,13-24,27H2,1-3H3
InChIKeyRDLIPYRJHSHOQJ-UHFFFAOYSA-N
XLogP5.42
TPSA62.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.83
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[4-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]methanone?
The IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[4-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]methanone (CID 118669892) is [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[4-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]methanone.
What is the SMILES notation for [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[4-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]methanone?
The canonical SMILES for [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[4-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]methanone is Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Oc3ccc(C(=O)N4CCN(CCc5ccc6c(c5)OCO6)CC4)cc3)cc12.
What is the InChIKey of [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[4-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]methanone?
The InChIKey is RDLIPYRJHSHOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O4/c1-28-29(2)43(15-4-14-40-19-17-39(3)18-20-40)35-11-10-33(26-34(28)35)47-32-8-6-31(7-9-32)38(44)42-23-21-41(22-24-42)16-13-30-5-12-36-37(25-30)46-27-45-36/h5-12,25-26H,4,13-24,27H2,1-3H3.
What are the key properties of [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[4-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]methanone?
[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[4-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]methanone has a molecular weight of 637.83 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[4-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]methanone is sourced from PubChem (CID 118669892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).