1-[(4-fluorophenyl)methyl]-2-[[4-[(5-methyl-3-pyridinyl)methyl]piperidin-1-yl]methyl]indole

C28H30FN3 — CID 141295506

IUPAC1-[(4-fluorophenyl)methyl]-2-[[4-[(5-methyl-3-pyridinyl)methyl]piperidin-1-yl]methyl]indole
SMILESCc1cncc(CC2CCN(Cc3cc4ccccc4n3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H30FN3/c1-21-14-24(18-30-17-21)15-22-10-12-31(13-11-22)20-27-16-25-4-2-3-5-28(25)32(27)19-23-6-8-26(29)9-7-23/h2-9,14,16-18,22H,10-13,15,19-20H2,1H3
InChIKeyNMQSFFXNRCTQPD-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.99
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-2-[[4-[(5-methyl-3-pyridinyl)methyl]piperidin-1-yl]methyl]indole

1-[(4-fluorophenyl)methyl]-2-[[4-[(5-methyl-3-pyridinyl)methyl]piperidin-1-yl]methyl]indole (PubChem CID 141295506) has the molecular formula C28H30FN3 and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-[[4-[(5-methyl-3-pyridinyl)methyl]piperidin-1-yl]methyl]indole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-[[4-[(5-methyl-3-pyridinyl)methyl]piperidin-1-yl]methyl]indole
PubChem CID141295506
Molecular FormulaC28H30FN3
Molecular Weight427.57 g/mol
Exact Mass427.24
IUPAC Name1-[(4-fluorophenyl)methyl]-2-[[4-[(5-methyl-3-pyridinyl)methyl]piperidin-1-yl]methyl]indole
SMILESCc1cncc(CC2CCN(Cc3cc4ccccc4n3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H30FN3/c1-21-14-24(18-30-17-21)15-22-10-12-31(13-11-22)20-27-16-25-4-2-3-5-28(25)32(27)19-23-6-8-26(29)9-7-23/h2-9,14,16-18,22H,10-13,15,19-20H2,1H3
InChIKeyNMQSFFXNRCTQPD-UHFFFAOYSA-N
XLogP5.99
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[[4-[(5-methyl-3-pyridinyl)methyl]piperidin-1-yl]methyl]indole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[[4-[(5-methyl-3-pyridinyl)methyl]piperidin-1-yl]methyl]indole (CID 141295506) is 1-[(4-fluorophenyl)methyl]-2-[[4-[(5-methyl-3-pyridinyl)methyl]piperidin-1-yl]methyl]indole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-[[4-[(5-methyl-3-pyridinyl)methyl]piperidin-1-yl]methyl]indole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-[[4-[(5-methyl-3-pyridinyl)methyl]piperidin-1-yl]methyl]indole is Cc1cncc(CC2CCN(Cc3cc4ccccc4n3Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-[[4-[(5-methyl-3-pyridinyl)methyl]piperidin-1-yl]methyl]indole?
The InChIKey is NMQSFFXNRCTQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3/c1-21-14-24(18-30-17-21)15-22-10-12-31(13-11-22)20-27-16-25-4-2-3-5-28(25)32(27)19-23-6-8-26(29)9-7-23/h2-9,14,16-18,22H,10-13,15,19-20H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-[[4-[(5-methyl-3-pyridinyl)methyl]piperidin-1-yl]methyl]indole?
1-[(4-fluorophenyl)methyl]-2-[[4-[(5-methyl-3-pyridinyl)methyl]piperidin-1-yl]methyl]indole has a molecular weight of 427.57 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-[[4-[(5-methyl-3-pyridinyl)methyl]piperidin-1-yl]methyl]indole is sourced from PubChem (CID 141295506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).