3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-4-carbonitrile

C24H19FN2O3 — CID 54767509

IUPAC3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-4-carbonitrile
SMILESN#Cc1cccc2c1c(C[C@H](O)CO)cn2-c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C24H19FN2O3/c25-18-4-8-21(9-5-18)30-22-10-6-19(7-11-22)27-14-17(12-20(29)15-28)24-16(13-26)2-1-3-23(24)27/h1-11,14,20,28-29H,12,15H2/t20-/m0/s1
InChIKeyKPXZTGVWTHOCPX-FQEVSTJZSA-N
MW402.43 g/mol
LogP4.33
Rot. Bonds6

About 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-4-carbonitrile

3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-4-carbonitrile (PubChem CID 54767509) has the molecular formula C24H19FN2O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-4-carbonitrile.

Molecular Properties

Compound Name3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-4-carbonitrile
PubChem CID54767509
Molecular FormulaC24H19FN2O3
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC Name3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-4-carbonitrile
SMILESN#Cc1cccc2c1c(C[C@H](O)CO)cn2-c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C24H19FN2O3/c25-18-4-8-21(9-5-18)30-22-10-6-19(7-11-22)27-14-17(12-20(29)15-28)24-16(13-26)2-1-3-23(24)27/h1-11,14,20,28-29H,12,15H2/t20-/m0/s1
InChIKeyKPXZTGVWTHOCPX-FQEVSTJZSA-N
XLogP4.33
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-4-carbonitrile?
The IUPAC name of 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-4-carbonitrile (CID 54767509) is 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-4-carbonitrile.
What is the SMILES notation for 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-4-carbonitrile?
The canonical SMILES for 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-4-carbonitrile is N#Cc1cccc2c1c(C[C@H](O)CO)cn2-c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-4-carbonitrile?
The InChIKey is KPXZTGVWTHOCPX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19FN2O3/c25-18-4-8-21(9-5-18)30-22-10-6-19(7-11-22)27-14-17(12-20(29)15-28)24-16(13-26)2-1-3-23(24)27/h1-11,14,20,28-29H,12,15H2/t20-/m0/s1.
What are the key properties of 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-4-carbonitrile?
3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-4-carbonitrile has a molecular weight of 402.43 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-4-carbonitrile is sourced from PubChem (CID 54767509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).