3-(3-amino-2-chloro-5-fluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile

C22H21ClFN3O — CID 137436496

IUPAC3-(3-amino-2-chloro-5-fluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cc(F)cc(N)c1Cl)cn2C1CCC(O)CC1
InChIInChI=1S/C22H21ClFN3O/c1-12-6-21-17(7-13(12)10-25)19(18-8-14(24)9-20(26)22(18)23)11-27(21)15-2-4-16(28)5-3-15/h6-9,11,15-16,28H,2-5,26H2,1H3
InChIKeyYRFJCASUYCHQAF-UHFFFAOYSA-N
MW397.88 g/mol
LogP5.34
Rot. Bonds2

About 3-(3-amino-2-chloro-5-fluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile

3-(3-amino-2-chloro-5-fluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (PubChem CID 137436496) has the molecular formula C22H21ClFN3O and a molecular weight of 397.88 g/mol. Its IUPAC name is 3-(3-amino-2-chloro-5-fluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-amino-2-chloro-5-fluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
PubChem CID137436496
Molecular FormulaC22H21ClFN3O
Molecular Weight397.88 g/mol
Exact Mass397.14
IUPAC Name3-(3-amino-2-chloro-5-fluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cc(F)cc(N)c1Cl)cn2C1CCC(O)CC1
InChIInChI=1S/C22H21ClFN3O/c1-12-6-21-17(7-13(12)10-25)19(18-8-14(24)9-20(26)22(18)23)11-27(21)15-2-4-16(28)5-3-15/h6-9,11,15-16,28H,2-5,26H2,1H3
InChIKeyYRFJCASUYCHQAF-UHFFFAOYSA-N
XLogP5.34
TPSA74.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.88
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-chloro-5-fluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(3-amino-2-chloro-5-fluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (CID 137436496) is 3-(3-amino-2-chloro-5-fluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(3-amino-2-chloro-5-fluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(3-amino-2-chloro-5-fluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cc(F)cc(N)c1Cl)cn2C1CCC(O)CC1.
What is the InChIKey of 3-(3-amino-2-chloro-5-fluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The InChIKey is YRFJCASUYCHQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O/c1-12-6-21-17(7-13(12)10-25)19(18-8-14(24)9-20(26)22(18)23)11-27(21)15-2-4-16(28)5-3-15/h6-9,11,15-16,28H,2-5,26H2,1H3.
What are the key properties of 3-(3-amino-2-chloro-5-fluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
3-(3-amino-2-chloro-5-fluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile has a molecular weight of 397.88 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-chloro-5-fluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137436496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).