2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile

C17H13BrN2O — CID 10947826

IUPAC2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile
SMILESN#CCc1c[nH]c2c(Br)ccc(OCc3ccccc3)c12
InChIInChI=1S/C17H13BrN2O/c18-14-6-7-15(21-11-12-4-2-1-3-5-12)16-13(8-9-19)10-20-17(14)16/h1-7,10,20H,8,11H2
InChIKeyVDTLJYWWLDBPSN-UHFFFAOYSA-N
MW341.21 g/mol
LogP4.58
Rot. Bonds4

About 2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile

2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile (PubChem CID 10947826) has the molecular formula C17H13BrN2O and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile
PubChem CID10947826
Molecular FormulaC17H13BrN2O
Molecular Weight341.21 g/mol
Exact Mass340.02
IUPAC Name2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile
SMILESN#CCc1c[nH]c2c(Br)ccc(OCc3ccccc3)c12
InChIInChI=1S/C17H13BrN2O/c18-14-6-7-15(21-11-12-4-2-1-3-5-12)16-13(8-9-19)10-20-17(14)16/h1-7,10,20H,8,11H2
InChIKeyVDTLJYWWLDBPSN-UHFFFAOYSA-N
XLogP4.58
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)-N,N-dimethylethanamine
CID 11014184
N-[(7-bromo-4-phenylmethoxy-1H-indol-3-yl)methyl]formamide
CID 10926449
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467
2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile
CID 123197121
4-phenylmethoxy-1H-indole-3-carbonitrile
CID 12798006
5-bromo-1-methoxy-3-methyl-8-phenylmethoxynaphthalene
CID 11035690
2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile
CID 84787663
2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile
CID 129322944
(6-bromo-2-chloro-3-phenylmethoxyphenyl)methanol
CID 146035386
2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile
CID 156636132
8-bromo-5-phenylmethoxyisoquinoline
CID 69449029
1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene
CID 146035383

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile?
The IUPAC name of 2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile (CID 10947826) is 2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile.
What is the SMILES notation for 2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile?
The canonical SMILES for 2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile is N#CCc1c[nH]c2c(Br)ccc(OCc3ccccc3)c12.
What is the InChIKey of 2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile?
The InChIKey is VDTLJYWWLDBPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O/c18-14-6-7-15(21-11-12-4-2-1-3-5-12)16-13(8-9-19)10-20-17(14)16/h1-7,10,20H,8,11H2.
What are the key properties of 2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile?
2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile has a molecular weight of 341.21 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile is sourced from PubChem (CID 10947826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).