6-chloro-1-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]indole-3-carbonitrile

C22H15ClFN7 — CID 122197304

IUPAC6-chloro-1-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]indole-3-carbonitrile
SMILESCC(Nc1ncnc2nc[nH]c12)c1c(C#N)c2ccc(Cl)cc2n1-c1cccc(F)c1
InChIInChI=1S/C22H15ClFN7/c1-12(30-22-19-21(27-10-26-19)28-11-29-22)20-17(9-25)16-6-5-13(23)7-18(16)31(20)15-4-2-3-14(24)8-15/h2-8,10-12H,1H3,(H2,26,27,28,29,30)
InChIKeyRBTKAADSJWVDAL-UHFFFAOYSA-N
MW431.86 g/mol
LogP5.13
Rot. Bonds4

About 6-chloro-1-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]indole-3-carbonitrile

6-chloro-1-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]indole-3-carbonitrile (PubChem CID 122197304) has the molecular formula C22H15ClFN7 and a molecular weight of 431.86 g/mol. Its IUPAC name is 6-chloro-1-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]indole-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-1-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]indole-3-carbonitrile
PubChem CID122197304
Molecular FormulaC22H15ClFN7
Molecular Weight431.86 g/mol
Exact Mass431.11
IUPAC Name6-chloro-1-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]indole-3-carbonitrile
SMILESCC(Nc1ncnc2nc[nH]c12)c1c(C#N)c2ccc(Cl)cc2n1-c1cccc(F)c1
InChIInChI=1S/C22H15ClFN7/c1-12(30-22-19-21(27-10-26-19)28-11-29-22)20-17(9-25)16-6-5-13(23)7-18(16)31(20)15-4-2-3-14(24)8-15/h2-8,10-12H,1H3,(H2,26,27,28,29,30)
InChIKeyRBTKAADSJWVDAL-UHFFFAOYSA-N
XLogP5.13
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.86
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]indole-3-carbonitrile?
The IUPAC name of 6-chloro-1-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]indole-3-carbonitrile (CID 122197304) is 6-chloro-1-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]indole-3-carbonitrile.
What is the SMILES notation for 6-chloro-1-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]indole-3-carbonitrile?
The canonical SMILES for 6-chloro-1-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]indole-3-carbonitrile is CC(Nc1ncnc2nc[nH]c12)c1c(C#N)c2ccc(Cl)cc2n1-c1cccc(F)c1.
What is the InChIKey of 6-chloro-1-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]indole-3-carbonitrile?
The InChIKey is RBTKAADSJWVDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN7/c1-12(30-22-19-21(27-10-26-19)28-11-29-22)20-17(9-25)16-6-5-13(23)7-18(16)31(20)15-4-2-3-14(24)8-15/h2-8,10-12H,1H3,(H2,26,27,28,29,30).
What are the key properties of 6-chloro-1-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]indole-3-carbonitrile?
6-chloro-1-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]indole-3-carbonitrile has a molecular weight of 431.86 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]indole-3-carbonitrile is sourced from PubChem (CID 122197304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).