4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile

C16H14BrN3 — CID 107797533

IUPAC4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1NCc1cccc2c1NCC2
InChIInChI=1S/C16H14BrN3/c17-14-5-4-12(9-18)15(8-14)20-10-13-3-1-2-11-6-7-19-16(11)13/h1-5,8,19-20H,6-7,10H2
InChIKeyKHSAFSDZCHQDSV-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.90
Rot. Bonds3

About 4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile

4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile (PubChem CID 107797533) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile
PubChem CID107797533
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC Name4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1NCc1cccc2c1NCC2
InChIInChI=1S/C16H14BrN3/c17-14-5-4-12(9-18)15(8-14)20-10-13-3-1-2-11-6-7-19-16(11)13/h1-5,8,19-20H,6-7,10H2
InChIKeyKHSAFSDZCHQDSV-UHFFFAOYSA-N
XLogP3.90
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(2,3-dihydro-1H-indol-7-ylmethyl)-2-methylaniline
CID 80649143
3-bromo-N-(2,3-dihydro-1H-indol-7-ylmethyl)aniline
CID 80650469
4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile
CID 114901772
3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile
CID 80648861
2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
CID 114906877
4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile
CID 114902063
4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
2-[4-(2,3-dihydro-1H-indol-7-ylmethylamino)phenyl]acetonitrile
CID 80650196
2-(benzylamino)-4-bromobenzonitrile
CID 24903092
4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 107797479
4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 114905243
2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile
CID 80649907

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile (CID 107797533) is 4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile is N#Cc1ccc(Br)cc1NCc1cccc2c1NCC2.
What is the InChIKey of 4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile?
The InChIKey is KHSAFSDZCHQDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c17-14-5-4-12(9-18)15(8-14)20-10-13-3-1-2-11-6-7-19-16(11)13/h1-5,8,19-20H,6-7,10H2.
What are the key properties of 4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile?
4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile has a molecular weight of 328.21 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile is sourced from PubChem (CID 107797533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).