3-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide

C25H32N4O3 — CID 11476079

IUPAC3-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide
SMILESCOc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)c(OC)c1
InChIInChI=1S/C25H32N4O3/c1-31-20-7-9-23(24(16-20)32-2)29-13-11-28(12-14-29)10-4-3-5-19-17-27-22-8-6-18(25(26)30)15-21(19)22/h6-9,15-17,27H,3-5,10-14H2,1-2H3,(H2,26,30)
InChIKeyBACQGYHNOMRIBQ-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.43
Rot. Bonds9

About 3-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide

3-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide (PubChem CID 11476079) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide
PubChem CID11476079
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name3-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide
SMILESCOc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)c(OC)c1
InChIInChI=1S/C25H32N4O3/c1-31-20-7-9-23(24(16-20)32-2)29-13-11-28(12-14-29)10-4-3-5-19-17-27-22-8-6-18(25(26)30)15-21(19)22/h6-9,15-17,27H,3-5,10-14H2,1-2H3,(H2,26,30)
InChIKeyBACQGYHNOMRIBQ-UHFFFAOYSA-N
XLogP3.43
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.43
H-Bond Donors ≤ 52
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-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide?
The IUPAC name of 3-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide (CID 11476079) is 3-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide?
The canonical SMILES for 3-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide is COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)c(OC)c1.
What is the InChIKey of 3-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide?
The InChIKey is BACQGYHNOMRIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-31-20-7-9-23(24(16-20)32-2)29-13-11-28(12-14-29)10-4-3-5-19-17-27-22-8-6-18(25(26)30)15-21(19)22/h6-9,15-17,27H,3-5,10-14H2,1-2H3,(H2,26,30).
What are the key properties of 3-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide?
3-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 11476079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).