3-[3-[4-(furan-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

C22H26N6O — CID 10620429

IUPAC3-[3-[4-(furan-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1coc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIInChI=1S/C22H26N6O/c1(7-26-8-10-27(11-9-26)15-20-4-2-12-29-20)3-18-14-23-22-6-5-19(13-21(18)22)28-16-24-25-17-28/h2,4-6,12-14,16-17,23H,1,3,7-11,15H2
InChIKeyKRHXBCQXRBWCCP-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.09
Rot. Bonds7

About 3-[3-[4-(furan-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

3-[3-[4-(furan-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10620429) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[3-[4-(furan-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-[4-(furan-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10620429
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name3-[3-[4-(furan-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1coc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIInChI=1S/C22H26N6O/c1(7-26-8-10-27(11-9-26)15-20-4-2-12-29-20)3-18-14-23-22-6-5-19(13-21(18)22)28-16-24-25-17-28/h2,4-6,12-14,16-17,23H,1,3,7-11,15H2
InChIKeyKRHXBCQXRBWCCP-UHFFFAOYSA-N
XLogP3.09
TPSA66.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(furan-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-[4-(furan-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10620429) is 3-[3-[4-(furan-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[3-[4-(furan-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-[4-(furan-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is c1coc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1.
What is the InChIKey of 3-[3-[4-(furan-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is KRHXBCQXRBWCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1(7-26-8-10-27(11-9-26)15-20-4-2-12-29-20)3-18-14-23-22-6-5-19(13-21(18)22)28-16-24-25-17-28/h2,4-6,12-14,16-17,23H,1,3,7-11,15H2.
What are the key properties of 3-[3-[4-(furan-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-[4-(furan-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 390.49 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(furan-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10620429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).