3-(3-amino-2-fluorophenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile

C22H24FN3O2 — CID 137422756

IUPAC3-(3-amino-2-fluorophenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(N)c1F)cn2CCCOCCCO
InChIInChI=1S/C22H24FN3O2/c1-15-11-21-18(12-16(15)13-24)19(17-5-2-6-20(25)22(17)23)14-26(21)7-3-9-28-10-4-8-27/h2,5-6,11-12,14,27H,3-4,7-10,25H2,1H3
InChIKeyRITCIRLWLOCGJD-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.00
Rot. Bonds8

About 3-(3-amino-2-fluorophenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile

3-(3-amino-2-fluorophenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile (PubChem CID 137422756) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-(3-amino-2-fluorophenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-amino-2-fluorophenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile
PubChem CID137422756
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name3-(3-amino-2-fluorophenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(N)c1F)cn2CCCOCCCO
InChIInChI=1S/C22H24FN3O2/c1-15-11-21-18(12-16(15)13-24)19(17-5-2-6-20(25)22(17)23)14-26(21)7-3-9-28-10-4-8-27/h2,5-6,11-12,14,27H,3-4,7-10,25H2,1H3
InChIKeyRITCIRLWLOCGJD-UHFFFAOYSA-N
XLogP4.00
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-fluorophenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(3-amino-2-fluorophenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile (CID 137422756) is 3-(3-amino-2-fluorophenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(3-amino-2-fluorophenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(3-amino-2-fluorophenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cccc(N)c1F)cn2CCCOCCCO.
What is the InChIKey of 3-(3-amino-2-fluorophenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile?
The InChIKey is RITCIRLWLOCGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-15-11-21-18(12-16(15)13-24)19(17-5-2-6-20(25)22(17)23)14-26(21)7-3-9-28-10-4-8-27/h2,5-6,11-12,14,27H,3-4,7-10,25H2,1H3.
What are the key properties of 3-(3-amino-2-fluorophenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile?
3-(3-amino-2-fluorophenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile has a molecular weight of 381.45 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-fluorophenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137422756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).