1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile

C16H9BrF2N2 — CID 106266361

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2Cc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C16H9BrF2N2/c17-13-2-3-14(18)12(16(13)19)9-21-6-5-11-7-10(8-20)1-4-15(11)21/h1-7H,9H2
InChIKeyAYYGCDDOKFGWPK-UHFFFAOYSA-N
MW347.16 g/mol
LogP4.60
Rot. Bonds2

About 1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile

1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile (PubChem CID 106266361) has the molecular formula C16H9BrF2N2 and a molecular weight of 347.16 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile
PubChem CID106266361
Molecular FormulaC16H9BrF2N2
Molecular Weight347.16 g/mol
Exact Mass345.99
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2Cc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C16H9BrF2N2/c17-13-2-3-14(18)12(16(13)19)9-21-6-5-11-7-10(8-20)1-4-15(11)21/h1-7H,9H2
InChIKeyAYYGCDDOKFGWPK-UHFFFAOYSA-N
XLogP4.60
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(5-chloro-2-fluorophenyl)methyl]indole-5-carbonitrile
CID 107920285
1-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile
CID 107920156
1-[(3-bromo-2,6-difluorophenyl)methyl]-6-fluoroindole
CID 106270507
4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile
CID 116619751
1-[(2,6-dichlorophenyl)methyl]indole-5-carbonitrile
CID 91690059
1-[(4-amino-3-fluorophenyl)methyl]indole-5-carbonitrile
CID 107919677
1-[(3-amino-5-fluorophenyl)methyl]indole-5-carbonitrile
CID 107919689
3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile
CID 102670377
1-[(2,3,6-trifluorophenyl)methyl]indole
CID 22256789
1-(1,3-thiazol-5-ylmethyl)indole-5-carbonitrile
CID 107920256
3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile
CID 106263993
[1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine
CID 106265006

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile (CID 106266361) is 1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile is N#Cc1ccc2c(ccn2Cc2c(F)ccc(Br)c2F)c1.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile?
The InChIKey is AYYGCDDOKFGWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF2N2/c17-13-2-3-14(18)12(16(13)19)9-21-6-5-11-7-10(8-20)1-4-15(11)21/h1-7H,9H2.
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile?
1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile has a molecular weight of 347.16 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile is sourced from PubChem (CID 106266361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).