3-[6-(3-fluoroanilino)-4-iminohexan-2-yl]-1H-indole-5-carbonitrile

C21H21FN4 — CID 174419018

IUPAC3-[6-(3-fluoroanilino)-4-iminohexan-2-yl]-1H-indole-5-carbonitrile
SMILES[H]/N=C(\CCNc1cccc(F)c1)CC(C)c1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C21H21FN4/c1-14(20-13-26-21-6-5-15(12-23)10-19(20)21)9-17(24)7-8-25-18-4-2-3-16(22)11-18/h2-6,10-11,13-14,24-26H,7-9H2,1H3/b24-17+
InChIKeyANNUTFKMGAHWPJ-JJIBRWJFSA-N
MW348.43 g/mol
LogP5.19
Rot. Bonds7

About 3-[6-(3-fluoroanilino)-4-iminohexan-2-yl]-1H-indole-5-carbonitrile

3-[6-(3-fluoroanilino)-4-iminohexan-2-yl]-1H-indole-5-carbonitrile (PubChem CID 174419018) has the molecular formula C21H21FN4 and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-[6-(3-fluoroanilino)-4-iminohexan-2-yl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[6-(3-fluoroanilino)-4-iminohexan-2-yl]-1H-indole-5-carbonitrile
PubChem CID174419018
Molecular FormulaC21H21FN4
Molecular Weight348.43 g/mol
Exact Mass348.18
IUPAC Name3-[6-(3-fluoroanilino)-4-iminohexan-2-yl]-1H-indole-5-carbonitrile
SMILES[H]/N=C(\CCNc1cccc(F)c1)CC(C)c1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C21H21FN4/c1-14(20-13-26-21-6-5-15(12-23)10-19(20)21)9-17(24)7-8-25-18-4-2-3-16(22)11-18/h2-6,10-11,13-14,24-26H,7-9H2,1H3/b24-17+
InChIKeyANNUTFKMGAHWPJ-JJIBRWJFSA-N
XLogP5.19
TPSA75.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.43
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-fluoroanilino)-4-iminohexan-2-yl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[6-(3-fluoroanilino)-4-iminohexan-2-yl]-1H-indole-5-carbonitrile (CID 174419018) is 3-[6-(3-fluoroanilino)-4-iminohexan-2-yl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[6-(3-fluoroanilino)-4-iminohexan-2-yl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[6-(3-fluoroanilino)-4-iminohexan-2-yl]-1H-indole-5-carbonitrile is [H]/N=C(\CCNc1cccc(F)c1)CC(C)c1c[nH]c2ccc(C#N)cc12.
What is the InChIKey of 3-[6-(3-fluoroanilino)-4-iminohexan-2-yl]-1H-indole-5-carbonitrile?
The InChIKey is ANNUTFKMGAHWPJ-JJIBRWJFSA-N. The full InChI is InChI=1S/C21H21FN4/c1-14(20-13-26-21-6-5-15(12-23)10-19(20)21)9-17(24)7-8-25-18-4-2-3-16(22)11-18/h2-6,10-11,13-14,24-26H,7-9H2,1H3/b24-17+.
What are the key properties of 3-[6-(3-fluoroanilino)-4-iminohexan-2-yl]-1H-indole-5-carbonitrile?
3-[6-(3-fluoroanilino)-4-iminohexan-2-yl]-1H-indole-5-carbonitrile has a molecular weight of 348.43 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-fluoroanilino)-4-iminohexan-2-yl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 174419018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).