3-[3-[4-(2-phenylpiperidin-1-yl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

C29H36N6 — CID 10552243

IUPAC3-[3-[4-(2-phenylpiperidin-1-yl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1ccc(C2CCCCN2C2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIInChI=1S/C29H36N6/c1-2-7-23(8-3-1)29-10-4-5-16-35(29)25-13-17-33(18-14-25)15-6-9-24-20-30-28-12-11-26(19-27(24)28)34-21-31-32-22-34/h1-3,7-8,11-12,19-22,25,29-30H,4-6,9-10,13-18H2
InChIKeyWGWBIIDCWJHIOA-UHFFFAOYSA-N
MW468.65 g/mol
LogP5.37
Rot. Bonds7

About 3-[3-[4-(2-phenylpiperidin-1-yl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

3-[3-[4-(2-phenylpiperidin-1-yl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10552243) has the molecular formula C29H36N6 and a molecular weight of 468.65 g/mol. Its IUPAC name is 3-[3-[4-(2-phenylpiperidin-1-yl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-[4-(2-phenylpiperidin-1-yl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10552243
Molecular FormulaC29H36N6
Molecular Weight468.65 g/mol
Exact Mass468.30
IUPAC Name3-[3-[4-(2-phenylpiperidin-1-yl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1ccc(C2CCCCN2C2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIInChI=1S/C29H36N6/c1-2-7-23(8-3-1)29-10-4-5-16-35(29)25-13-17-33(18-14-25)15-6-9-24-20-30-28-12-11-26(19-27(24)28)34-21-31-32-22-34/h1-3,7-8,11-12,19-22,25,29-30H,4-6,9-10,13-18H2
InChIKeyWGWBIIDCWJHIOA-UHFFFAOYSA-N
XLogP5.37
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-phenylpiperidin-1-yl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-[4-(2-phenylpiperidin-1-yl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10552243) is 3-[3-[4-(2-phenylpiperidin-1-yl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[3-[4-(2-phenylpiperidin-1-yl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-[4-(2-phenylpiperidin-1-yl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is c1ccc(C2CCCCN2C2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1.
What is the InChIKey of 3-[3-[4-(2-phenylpiperidin-1-yl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is WGWBIIDCWJHIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6/c1-2-7-23(8-3-1)29-10-4-5-16-35(29)25-13-17-33(18-14-25)15-6-9-24-20-30-28-12-11-26(19-27(24)28)34-21-31-32-22-34/h1-3,7-8,11-12,19-22,25,29-30H,4-6,9-10,13-18H2.
What are the key properties of 3-[3-[4-(2-phenylpiperidin-1-yl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-[4-(2-phenylpiperidin-1-yl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 468.65 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-phenylpiperidin-1-yl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10552243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).