6-bromo-1-(3-methoxypropyl)indole-3-carbonitrile

C13H13BrN2O — CID 68652418

IUPAC6-bromo-1-(3-methoxypropyl)indole-3-carbonitrile
SMILESCOCCCn1cc(C#N)c2ccc(Br)cc21
InChIInChI=1S/C13H13BrN2O/c1-17-6-2-5-16-9-10(8-15)12-4-3-11(14)7-13(12)16/h3-4,7,9H,2,5-6H2,1H3
InChIKeyKGECILCYBMWXGW-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.31
Rot. Bonds4

About 6-bromo-1-(3-methoxypropyl)indole-3-carbonitrile

6-bromo-1-(3-methoxypropyl)indole-3-carbonitrile (PubChem CID 68652418) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 6-bromo-1-(3-methoxypropyl)indole-3-carbonitrile.

Molecular Properties

Compound Name6-bromo-1-(3-methoxypropyl)indole-3-carbonitrile
PubChem CID68652418
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name6-bromo-1-(3-methoxypropyl)indole-3-carbonitrile
SMILESCOCCCn1cc(C#N)c2ccc(Br)cc21
InChIInChI=1S/C13H13BrN2O/c1-17-6-2-5-16-9-10(8-15)12-4-3-11(14)7-13(12)16/h3-4,7,9H,2,5-6H2,1H3
InChIKeyKGECILCYBMWXGW-UHFFFAOYSA-N
XLogP3.31
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-(3-methoxypropyl)-4-oxoquinoline-3-carbonitrile
CID 99788507
1-butyl-6-methoxyindole-3-carbonitrile
CID 59425246
1-[3-(2-methoxyethoxy)propyl]indole-4-carbonitrile
CID 107919185
3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile
CID 137367728
3-[1-(3-methoxypropyl)-3-methylindol-6-yl]prop-2-yn-1-ol
CID 69165821
6-chloro-1-(3-methoxypropyl)indole-3-carbaldehyde
CID 59494814
5-bromo-2-(2-methoxyethylsulfanyl)benzonitrile
CID 114893432
1-(4-chlorobutyl)indole-3-carbonitrile
CID 10331529
6-bromo-1-(3-methoxypropyl)benzimidazol-2-amine
CID 65347072
5-bromo-1-(4-methoxybutyl)pyridin-2-one
CID 115735573
6-(difluoromethoxy)-1-ethylindole-3-carbonitrile
CID 11557722
3-cyano-1-ethylindole-6-carboxylic acid
CID 59425917

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(3-methoxypropyl)indole-3-carbonitrile?
The IUPAC name of 6-bromo-1-(3-methoxypropyl)indole-3-carbonitrile (CID 68652418) is 6-bromo-1-(3-methoxypropyl)indole-3-carbonitrile.
What is the SMILES notation for 6-bromo-1-(3-methoxypropyl)indole-3-carbonitrile?
The canonical SMILES for 6-bromo-1-(3-methoxypropyl)indole-3-carbonitrile is COCCCn1cc(C#N)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-(3-methoxypropyl)indole-3-carbonitrile?
The InChIKey is KGECILCYBMWXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-17-6-2-5-16-9-10(8-15)12-4-3-11(14)7-13(12)16/h3-4,7,9H,2,5-6H2,1H3.
What are the key properties of 6-bromo-1-(3-methoxypropyl)indole-3-carbonitrile?
6-bromo-1-(3-methoxypropyl)indole-3-carbonitrile has a molecular weight of 293.16 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(3-methoxypropyl)indole-3-carbonitrile is sourced from PubChem (CID 68652418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).