[5-chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]methanone

C27H26ClFN4O — CID 155521698

IUPAC[5-chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]methanone
SMILESCc1cncc(CN2CCN(C(=O)c3cc4cc(Cl)ccc4n3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C27H26ClFN4O/c1-19-12-21(16-30-15-19)17-31-8-10-32(11-9-31)27(34)26-14-22-13-23(28)4-7-25(22)33(26)18-20-2-5-24(29)6-3-20/h2-7,12-16H,8-11,17-18H2,1H3
InChIKeyYVNJGBPSLAKIOQ-UHFFFAOYSA-N
MW476.98 g/mol
LogP5.14
Rot. Bonds5

About [5-chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]methanone

[5-chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]methanone (PubChem CID 155521698) has the molecular formula C27H26ClFN4O and a molecular weight of 476.98 g/mol. Its IUPAC name is [5-chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]methanone
PubChem CID155521698
Molecular FormulaC27H26ClFN4O
Molecular Weight476.98 g/mol
Exact Mass476.18
IUPAC Name[5-chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]methanone
SMILESCc1cncc(CN2CCN(C(=O)c3cc4cc(Cl)ccc4n3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C27H26ClFN4O/c1-19-12-21(16-30-15-19)17-31-8-10-32(11-9-31)27(34)26-14-22-13-23(28)4-7-25(22)33(26)18-20-2-5-24(29)6-3-20/h2-7,12-16H,8-11,17-18H2,1H3
InChIKeyYVNJGBPSLAKIOQ-UHFFFAOYSA-N
XLogP5.14
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.98
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [5-chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]methanone (CID 155521698) is [5-chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]methanone is Cc1cncc(CN2CCN(C(=O)c3cc4cc(Cl)ccc4n3Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of [5-chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]methanone?
The InChIKey is YVNJGBPSLAKIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O/c1-19-12-21(16-30-15-19)17-31-8-10-32(11-9-31)27(34)26-14-22-13-23(28)4-7-25(22)33(26)18-20-2-5-24(29)6-3-20/h2-7,12-16H,8-11,17-18H2,1H3.
What are the key properties of [5-chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]methanone?
[5-chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]methanone has a molecular weight of 476.98 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 155521698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).