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

C23H27N7 — CID 10834909

IUPAC3-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1cncc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIInChI=1S/C23H27N7/c1-3-19(14-24-7-1)16-29-11-9-28(10-12-29)8-2-4-20-15-25-23-6-5-21(13-22(20)23)30-17-26-27-18-30/h1,3,5-7,13-15,17-18,25H,2,4,8-12,16H2
InChIKeyJSDUPXJQSFFBCV-UHFFFAOYSA-N
MW401.52 g/mol
LogP2.89
Rot. Bonds7

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

3-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10834909) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is 3-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10834909
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC Name3-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1cncc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIInChI=1S/C23H27N7/c1-3-19(14-24-7-1)16-29-11-9-28(10-12-29)8-2-4-20-15-25-23-6-5-21(13-22(20)23)30-17-26-27-18-30/h1,3,5-7,13-15,17-18,25H,2,4,8-12,16H2
InChIKeyJSDUPXJQSFFBCV-UHFFFAOYSA-N
XLogP2.89
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10834909) is 3-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is c1cncc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1.
What is the InChIKey of 3-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is JSDUPXJQSFFBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7/c1-3-19(14-24-7-1)16-29-11-9-28(10-12-29)8-2-4-20-15-25-23-6-5-21(13-22(20)23)30-17-26-27-18-30/h1,3,5-7,13-15,17-18,25H,2,4,8-12,16H2.
What are the key properties of 3-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 401.52 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10834909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).