2-(1H-indol-3-yl)-3-[3-[3-(1-methyl-2,3-dihydroindol-2-yl)-1H-indol-5-yl]-4-(trifluoromethyl)phenyl]prop-2-enenitrile

C35H25F3N4 — CID 123408259

IUPAC2-(1H-indol-3-yl)-3-[3-[3-(1-methyl-2,3-dihydroindol-2-yl)-1H-indol-5-yl]-4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCN1c2ccccc2CC1c1c[nH]c2ccc(-c3cc(C=C(C#N)c4c[nH]c5ccccc45)ccc3C(F)(F)F)cc12
InChIInChI=1S/C35H25F3N4/c1-42-33-9-5-2-6-23(33)17-34(42)29-20-41-32-13-11-22(16-27(29)32)26-15-21(10-12-30(26)35(36,37)38)14-24(18-39)28-19-40-31-8-4-3-7-25(28)31/h2-16,19-20,34,40-41H,17H2,1H3
InChIKeyYNRDZNAIVQJRSQ-UHFFFAOYSA-N
MW558.61 g/mol
LogP9.13
Rot. Bonds4

About 2-(1H-indol-3-yl)-3-[3-[3-(1-methyl-2,3-dihydroindol-2-yl)-1H-indol-5-yl]-4-(trifluoromethyl)phenyl]prop-2-enenitrile

2-(1H-indol-3-yl)-3-[3-[3-(1-methyl-2,3-dihydroindol-2-yl)-1H-indol-5-yl]-4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 123408259) has the molecular formula C35H25F3N4 and a molecular weight of 558.61 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-3-[3-[3-(1-methyl-2,3-dihydroindol-2-yl)-1H-indol-5-yl]-4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-3-[3-[3-(1-methyl-2,3-dihydroindol-2-yl)-1H-indol-5-yl]-4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID123408259
Molecular FormulaC35H25F3N4
Molecular Weight558.61 g/mol
Exact Mass558.20
IUPAC Name2-(1H-indol-3-yl)-3-[3-[3-(1-methyl-2,3-dihydroindol-2-yl)-1H-indol-5-yl]-4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCN1c2ccccc2CC1c1c[nH]c2ccc(-c3cc(C=C(C#N)c4c[nH]c5ccccc45)ccc3C(F)(F)F)cc12
InChIInChI=1S/C35H25F3N4/c1-42-33-9-5-2-6-23(33)17-34(42)29-20-41-32-13-11-22(16-27(29)32)26-15-21(10-12-30(26)35(36,37)38)14-24(18-39)28-19-40-31-8-4-3-7-25(28)31/h2-16,19-20,34,40-41H,17H2,1H3
InChIKeyYNRDZNAIVQJRSQ-UHFFFAOYSA-N
XLogP9.13
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1H-indol-3-yl)-3-[3-[3-(1-methyl-2,3-dihydroindol-2-yl)-1H-indol-5-yl]-4-(trifluoromethyl)phenyl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-Dipropylamino-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbonitrile
CID 9994674
3-{4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 10134144
(R)-8-Dipropylamino-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbonitrile
CID 10402263
3-(4-(dimethylamino)cyclohex-1-enyl)-1H-indole-5-carbonitrile
CID 15290836
1,1,1-Tris(3-indolyl)methane
CID 254323
(S)-8-Dipropylamino-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbonitrile
CID 10379784
(S)-3-(4-(dimethylamino)cyclohex-1-enyl)-1H-indole-5-carbonitrile
CID 44430849
(R)-3-(4-(dimethylamino)cyclohex-1-enyl)-1H-indole-5-carbonitrile
CID 44430851
3-(2-(2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl)-1H-indole-5-carbonitrile
CID 46216792
3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1H-indole-5-carbonitrile
CID 9845202
3-(3-(methyl(phenethyl)amino)cyclopentyl)-1H-indole-5-carbonitrile
CID 10066050
3-{(1,4-cis)-4-[4-(1H-Indol-4-yl)-piperazin-1-yl]-cyclohexyl}-1-propyl-1H-indole-5-carbonitrile
CID 10183387

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-3-[3-[3-(1-methyl-2,3-dihydroindol-2-yl)-1H-indol-5-yl]-4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(1H-indol-3-yl)-3-[3-[3-(1-methyl-2,3-dihydroindol-2-yl)-1H-indol-5-yl]-4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 123408259) is 2-(1H-indol-3-yl)-3-[3-[3-(1-methyl-2,3-dihydroindol-2-yl)-1H-indol-5-yl]-4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(1H-indol-3-yl)-3-[3-[3-(1-methyl-2,3-dihydroindol-2-yl)-1H-indol-5-yl]-4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(1H-indol-3-yl)-3-[3-[3-(1-methyl-2,3-dihydroindol-2-yl)-1H-indol-5-yl]-4-(trifluoromethyl)phenyl]prop-2-enenitrile is CN1c2ccccc2CC1c1c[nH]c2ccc(-c3cc(C=C(C#N)c4c[nH]c5ccccc45)ccc3C(F)(F)F)cc12.
What is the InChIKey of 2-(1H-indol-3-yl)-3-[3-[3-(1-methyl-2,3-dihydroindol-2-yl)-1H-indol-5-yl]-4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is YNRDZNAIVQJRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25F3N4/c1-42-33-9-5-2-6-23(33)17-34(42)29-20-41-32-13-11-22(16-27(29)32)26-15-21(10-12-30(26)35(36,37)38)14-24(18-39)28-19-40-31-8-4-3-7-25(28)31/h2-16,19-20,34,40-41H,17H2,1H3.
What are the key properties of 2-(1H-indol-3-yl)-3-[3-[3-(1-methyl-2,3-dihydroindol-2-yl)-1H-indol-5-yl]-4-(trifluoromethyl)phenyl]prop-2-enenitrile?
2-(1H-indol-3-yl)-3-[3-[3-(1-methyl-2,3-dihydroindol-2-yl)-1H-indol-5-yl]-4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 558.61 g/mol, XLogP of 9.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-3-[3-[3-(1-methyl-2,3-dihydroindol-2-yl)-1H-indol-5-yl]-4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 123408259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).