2-(2-methyl-4-pyridinyl)-3-propan-2-yl-5-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-indole

C28H35F3N4 — CID 134329502

IUPAC2-(2-methyl-4-pyridinyl)-3-propan-2-yl-5-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-indole
SMILESCc1cc(-c2[nH]c3cc(C(F)(F)F)c(C4CCN(CC5CCNC5)CC4)cc3c2C(C)C)ccn1
InChIInChI=1S/C28H35F3N4/c1-17(2)26-23-13-22(20-6-10-35(11-7-20)16-19-4-8-32-15-19)24(28(29,30)31)14-25(23)34-27(26)21-5-9-33-18(3)12-21/h5,9,12-14,17,19-20,32,34H,4,6-8,10-11,15-16H2,1-3H3
InChIKeyHJDLTXZOLZVAJR-UHFFFAOYSA-N
MW484.61 g/mol
LogP6.47
Rot. Bonds5

About 2-(2-methyl-4-pyridinyl)-3-propan-2-yl-5-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-indole

2-(2-methyl-4-pyridinyl)-3-propan-2-yl-5-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-indole (PubChem CID 134329502) has the molecular formula C28H35F3N4 and a molecular weight of 484.61 g/mol. Its IUPAC name is 2-(2-methyl-4-pyridinyl)-3-propan-2-yl-5-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound Name2-(2-methyl-4-pyridinyl)-3-propan-2-yl-5-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-indole
PubChem CID134329502
Molecular FormulaC28H35F3N4
Molecular Weight484.61 g/mol
Exact Mass484.28
IUPAC Name2-(2-methyl-4-pyridinyl)-3-propan-2-yl-5-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-indole
SMILESCc1cc(-c2[nH]c3cc(C(F)(F)F)c(C4CCN(CC5CCNC5)CC4)cc3c2C(C)C)ccn1
InChIInChI=1S/C28H35F3N4/c1-17(2)26-23-13-22(20-6-10-35(11-7-20)16-19-4-8-32-15-19)24(28(29,30)31)14-25(23)34-27(26)21-5-9-33-18(3)12-21/h5,9,12-14,17,19-20,32,34H,4,6-8,10-11,15-16H2,1-3H3
InChIKeyHJDLTXZOLZVAJR-UHFFFAOYSA-N
XLogP6.47
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-pyridinyl)-3-propan-2-yl-5-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-indole?
The IUPAC name of 2-(2-methyl-4-pyridinyl)-3-propan-2-yl-5-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-indole (CID 134329502) is 2-(2-methyl-4-pyridinyl)-3-propan-2-yl-5-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-indole.
What is the SMILES notation for 2-(2-methyl-4-pyridinyl)-3-propan-2-yl-5-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-indole?
The canonical SMILES for 2-(2-methyl-4-pyridinyl)-3-propan-2-yl-5-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-indole is Cc1cc(-c2[nH]c3cc(C(F)(F)F)c(C4CCN(CC5CCNC5)CC4)cc3c2C(C)C)ccn1.
What is the InChIKey of 2-(2-methyl-4-pyridinyl)-3-propan-2-yl-5-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-indole?
The InChIKey is HJDLTXZOLZVAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4/c1-17(2)26-23-13-22(20-6-10-35(11-7-20)16-19-4-8-32-15-19)24(28(29,30)31)14-25(23)34-27(26)21-5-9-33-18(3)12-21/h5,9,12-14,17,19-20,32,34H,4,6-8,10-11,15-16H2,1-3H3.
What are the key properties of 2-(2-methyl-4-pyridinyl)-3-propan-2-yl-5-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-indole?
2-(2-methyl-4-pyridinyl)-3-propan-2-yl-5-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-indole has a molecular weight of 484.61 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-pyridinyl)-3-propan-2-yl-5-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 134329502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).