5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indole-3-carbonitrile

C24H25ClFN3O — CID 25159528

IUPAC5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indole-3-carbonitrile
SMILESCC(OCC1(c2ccc(F)cc2)CCN(C)CC1)c1cc(Cl)cc2c(C#N)c[nH]c12
InChIInChI=1S/C24H25ClFN3O/c1-16(21-11-19(25)12-22-17(13-27)14-28-23(21)22)30-15-24(7-9-29(2)10-8-24)18-3-5-20(26)6-4-18/h3-6,11-12,14,16,28H,7-10,15H2,1-2H3
InChIKeyLYANSHSQMFYZQW-UHFFFAOYSA-N
MW425.94 g/mol
LogP5.57
Rot. Bonds5

About 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indole-3-carbonitrile

5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indole-3-carbonitrile (PubChem CID 25159528) has the molecular formula C24H25ClFN3O and a molecular weight of 425.94 g/mol. Its IUPAC name is 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indole-3-carbonitrile
PubChem CID25159528
Molecular FormulaC24H25ClFN3O
Molecular Weight425.94 g/mol
Exact Mass425.17
IUPAC Name5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indole-3-carbonitrile
SMILESCC(OCC1(c2ccc(F)cc2)CCN(C)CC1)c1cc(Cl)cc2c(C#N)c[nH]c12
InChIInChI=1S/C24H25ClFN3O/c1-16(21-11-19(25)12-22-17(13-27)14-28-23(21)22)30-15-24(7-9-29(2)10-8-24)18-3-5-20(26)6-4-18/h3-6,11-12,14,16,28H,7-10,15H2,1-2H3
InChIKeyLYANSHSQMFYZQW-UHFFFAOYSA-N
XLogP5.57
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indole-3-carbonitrile?
The IUPAC name of 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indole-3-carbonitrile (CID 25159528) is 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indole-3-carbonitrile.
What is the SMILES notation for 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indole-3-carbonitrile?
The canonical SMILES for 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indole-3-carbonitrile is CC(OCC1(c2ccc(F)cc2)CCN(C)CC1)c1cc(Cl)cc2c(C#N)c[nH]c12.
What is the InChIKey of 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indole-3-carbonitrile?
The InChIKey is LYANSHSQMFYZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O/c1-16(21-11-19(25)12-22-17(13-27)14-28-23(21)22)30-15-24(7-9-29(2)10-8-24)18-3-5-20(26)6-4-18/h3-6,11-12,14,16,28H,7-10,15H2,1-2H3.
What are the key properties of 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indole-3-carbonitrile?
5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indole-3-carbonitrile has a molecular weight of 425.94 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indole-3-carbonitrile is sourced from PubChem (CID 25159528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).