3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-6-carbonitrile

C24H19FN2O3 — CID 54767506

IUPAC3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-6-carbonitrile
SMILESN#Cc1ccc2c(C[C@H](O)CO)cn(-c3ccc(Oc4ccc(F)cc4)cc3)c2c1
InChIInChI=1S/C24H19FN2O3/c25-18-2-6-21(7-3-18)30-22-8-4-19(5-9-22)27-14-17(12-20(29)15-28)23-10-1-16(13-26)11-24(23)27/h1-11,14,20,28-29H,12,15H2/t20-/m0/s1
InChIKeySUAQQAOEEFJZTL-FQEVSTJZSA-N
MW402.43 g/mol
LogP4.33
Rot. Bonds6

About 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-6-carbonitrile

3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-6-carbonitrile (PubChem CID 54767506) 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-6-carbonitrile.

Molecular Properties

Compound Name3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-6-carbonitrile
PubChem CID54767506
Molecular FormulaC24H19FN2O3
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC Name3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-6-carbonitrile
SMILESN#Cc1ccc2c(C[C@H](O)CO)cn(-c3ccc(Oc4ccc(F)cc4)cc3)c2c1
InChIInChI=1S/C24H19FN2O3/c25-18-2-6-21(7-3-18)30-22-8-4-19(5-9-22)27-14-17(12-20(29)15-28)23-10-1-16(13-26)11-24(23)27/h1-11,14,20,28-29H,12,15H2/t20-/m0/s1
InChIKeySUAQQAOEEFJZTL-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

Analyze 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-6-carbonitrile?
The IUPAC name of 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-6-carbonitrile (CID 54767506) is 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-6-carbonitrile.
What is the SMILES notation for 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-6-carbonitrile?
The canonical SMILES for 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-6-carbonitrile is N#Cc1ccc2c(C[C@H](O)CO)cn(-c3ccc(Oc4ccc(F)cc4)cc3)c2c1.
What is the InChIKey of 3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-6-carbonitrile?
The InChIKey is SUAQQAOEEFJZTL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19FN2O3/c25-18-2-6-21(7-3-18)30-22-8-4-19(5-9-22)27-14-17(12-20(29)15-28)23-10-1-16(13-26)11-24(23)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-6-carbonitrile?
3-[(2S)-2,3-dihydroxypropyl]-1-[4-(4-fluorophenoxy)phenyl]indole-6-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-6-carbonitrile is sourced from PubChem (CID 54767506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).