3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile

C26H21BrN2O3 — CID 3948192

IUPAC3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)C(=O)N2CCc3ccccc32)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C26H21BrN2O3/c1-31-24-15-19(14-22(27)25(24)32-17-18-7-3-2-4-8-18)13-21(16-28)26(30)29-12-11-20-9-5-6-10-23(20)29/h2-10,13-15H,11-12,17H2,1H3
InChIKeyNNCRRZIMSHFPID-UHFFFAOYSA-N
MW489.37 g/mol
LogP5.53
Rot. Bonds6

About 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile

3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile (PubChem CID 3948192) has the molecular formula C26H21BrN2O3 and a molecular weight of 489.37 g/mol. Its IUPAC name is 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
PubChem CID3948192
Molecular FormulaC26H21BrN2O3
Molecular Weight489.37 g/mol
Exact Mass488.07
IUPAC Name3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)C(=O)N2CCc3ccccc32)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C26H21BrN2O3/c1-31-24-15-19(14-22(27)25(24)32-17-18-7-3-2-4-8-18)13-21(16-28)26(30)29-12-11-20-9-5-6-10-23(20)29/h2-10,13-15H,11-12,17H2,1H3
InChIKeyNNCRRZIMSHFPID-UHFFFAOYSA-N
XLogP5.53
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 6295382
(E)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 6252353
[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 4532801
2-(2,3-dihydroindole-1-carbonyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 5137569
(E)-2-(2,3-dihydroindole-1-carbonyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 6281493
3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 3385178
(E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 6112509
(E)-3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 6290526
4-[[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126077717
(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-[(2R)-oxolan-2-yl]prop-2-enamide
CID 27004294
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534238
4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 124534313

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile (CID 3948192) is 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile is COc1cc(C=C(C#N)C(=O)N2CCc3ccccc32)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?
The InChIKey is NNCRRZIMSHFPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O3/c1-31-24-15-19(14-22(27)25(24)32-17-18-7-3-2-4-8-18)13-21(16-28)26(30)29-12-11-20-9-5-6-10-23(20)29/h2-10,13-15H,11-12,17H2,1H3.
What are the key properties of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile has a molecular weight of 489.37 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 3948192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).