3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole

C22H29N5O2 — CID 90646229

IUPAC3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole
SMILESCOc1cc(OC)nc(N2CCN(CCCCc3c[nH]c4ccccc34)CC2)n1
InChIInChI=1S/C22H29N5O2/c1-28-20-15-21(29-2)25-22(24-20)27-13-11-26(12-14-27)10-6-5-7-17-16-23-19-9-4-3-8-18(17)19/h3-4,8-9,15-16,23H,5-7,10-14H2,1-2H3
InChIKeySDBHMBSHUHFRNR-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.12
Rot. Bonds8

About 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole

3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole (PubChem CID 90646229) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole.

Molecular Properties

Compound Name3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole
PubChem CID90646229
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole
SMILESCOc1cc(OC)nc(N2CCN(CCCCc3c[nH]c4ccccc34)CC2)n1
InChIInChI=1S/C22H29N5O2/c1-28-20-15-21(29-2)25-22(24-20)27-13-11-26(12-14-27)10-6-5-7-17-16-23-19-9-4-3-8-18(17)19/h3-4,8-9,15-16,23H,5-7,10-14H2,1-2H3
InChIKeySDBHMBSHUHFRNR-UHFFFAOYSA-N
XLogP3.12
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole?
The IUPAC name of 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole (CID 90646229) is 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole.
What is the SMILES notation for 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole?
The canonical SMILES for 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole is COc1cc(OC)nc(N2CCN(CCCCc3c[nH]c4ccccc34)CC2)n1.
What is the InChIKey of 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole?
The InChIKey is SDBHMBSHUHFRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-28-20-15-21(29-2)25-22(24-20)27-13-11-26(12-14-27)10-6-5-7-17-16-23-19-9-4-3-8-18(17)19/h3-4,8-9,15-16,23H,5-7,10-14H2,1-2H3.
What are the key properties of 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole?
3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole has a molecular weight of 395.51 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]butyl]-1H-indole is sourced from PubChem (CID 90646229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).