3-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C25H30N4O2 — CID 11166018

IUPAC3-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCOc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1OC
InChIInChI=1S/C25H30N4O2/c1-30-24-9-7-21(16-25(24)31-2)29-13-11-28(12-14-29)10-4-3-5-20-18-27-23-8-6-19(17-26)15-22(20)23/h6-9,15-16,18,27H,3-5,10-14H2,1-2H3
InChIKeyNRNXACCQRCIESQ-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.20
Rot. Bonds8

About 3-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 11166018) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID11166018
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name3-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCOc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1OC
InChIInChI=1S/C25H30N4O2/c1-30-24-9-7-21(16-25(24)31-2)29-13-11-28(12-14-29)10-4-3-5-20-18-27-23-8-6-19(17-26)15-22(20)23/h6-9,15-16,18,27H,3-5,10-14H2,1-2H3
InChIKeyNRNXACCQRCIESQ-UHFFFAOYSA-N
XLogP4.20
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.20
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 3-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 11166018) is 3-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1OC.
What is the InChIKey of 3-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is NRNXACCQRCIESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-30-24-9-7-21(16-25(24)31-2)29-13-11-28(12-14-29)10-4-3-5-20-18-27-23-8-6-19(17-26)15-22(20)23/h6-9,15-16,18,27H,3-5,10-14H2,1-2H3.
What are the key properties of 3-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 418.54 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 11166018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).