N-[1-[5-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]ethenyl]-6-fluoro-3H-indol-5-amine

C29H25Cl3FN3 — CID 138652759

IUPACN-[1-[5-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]ethenyl]-6-fluoro-3H-indol-5-amine
SMILESC=C(Nc1cc2c(cc1F)N=CC2)c1cc(NC(=C)C2C(c3cc(C)cc(Cl)c3)C2(Cl)Cl)ccc1C
InChIInChI=1S/C29H25Cl3FN3/c1-15-9-20(11-21(30)10-15)28-27(29(28,31)32)18(4)35-22-6-5-16(2)23(13-22)17(3)36-26-12-19-7-8-34-25(19)14-24(26)33/h5-6,8-14,27-28,35-36H,3-4,7H2,1-2H3
InChIKeyRZRNCHFOCURWLH-UHFFFAOYSA-N
MW540.90 g/mol
LogP8.95
Rot. Bonds7

About N-[1-[5-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]ethenyl]-6-fluoro-3H-indol-5-amine

N-[1-[5-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]ethenyl]-6-fluoro-3H-indol-5-amine (PubChem CID 138652759) has the molecular formula C29H25Cl3FN3 and a molecular weight of 540.90 g/mol. Its IUPAC name is N-[1-[5-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]ethenyl]-6-fluoro-3H-indol-5-amine.

Molecular Properties

Compound NameN-[1-[5-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]ethenyl]-6-fluoro-3H-indol-5-amine
PubChem CID138652759
Molecular FormulaC29H25Cl3FN3
Molecular Weight540.90 g/mol
Exact Mass539.11
IUPAC NameN-[1-[5-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]ethenyl]-6-fluoro-3H-indol-5-amine
SMILESC=C(Nc1cc2c(cc1F)N=CC2)c1cc(NC(=C)C2C(c3cc(C)cc(Cl)c3)C2(Cl)Cl)ccc1C
InChIInChI=1S/C29H25Cl3FN3/c1-15-9-20(11-21(30)10-15)28-27(29(28,31)32)18(4)35-22-6-5-16(2)23(13-22)17(3)36-26-12-19-7-8-34-25(19)14-24(26)33/h5-6,8-14,27-28,35-36H,3-4,7H2,1-2H3
InChIKeyRZRNCHFOCURWLH-UHFFFAOYSA-N
XLogP8.95
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.90
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-3-[1-(2-methylprop-2-enylamino)ethenyl]aniline
CID 134441608
4-[1-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]ethenylamino]-2-[1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)amino]ethenyl]phenol
CID 138653535
N-[1-[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropyl]ethenyl]-3,4-dimethylaniline
CID 134441588
N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-4-methyl-3-[3-(methylamino)phenyl]aniline
CID 138653517
N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline
CID 134441797
4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-ethenylphenyl)cyclopropyl]ethenyl]-3-methylaniline
CID 138653788
4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline
CID 138653468
N-[1-[2,2-dichloro-3-(3-chlorophenyl)cyclopropyl]ethenyl]-4-fluoro-3-[1-(N-methylanilino)ethenyl]aniline
CID 138652572
5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-2-methylbenzamide
CID 122618951
N-[1-[2,2-dichloro-3-(3,4-dimethylphenyl)cyclopropyl]ethenyl]-3-(2,4-dimethylphenyl)-4-methylaniline
CID 134441610
5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 162614076
2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122617926

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]ethenyl]-6-fluoro-3H-indol-5-amine?
The IUPAC name of N-[1-[5-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]ethenyl]-6-fluoro-3H-indol-5-amine (CID 138652759) is N-[1-[5-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]ethenyl]-6-fluoro-3H-indol-5-amine.
What is the SMILES notation for N-[1-[5-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]ethenyl]-6-fluoro-3H-indol-5-amine?
The canonical SMILES for N-[1-[5-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]ethenyl]-6-fluoro-3H-indol-5-amine is C=C(Nc1cc2c(cc1F)N=CC2)c1cc(NC(=C)C2C(c3cc(C)cc(Cl)c3)C2(Cl)Cl)ccc1C.
What is the InChIKey of N-[1-[5-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]ethenyl]-6-fluoro-3H-indol-5-amine?
The InChIKey is RZRNCHFOCURWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl3FN3/c1-15-9-20(11-21(30)10-15)28-27(29(28,31)32)18(4)35-22-6-5-16(2)23(13-22)17(3)36-26-12-19-7-8-34-25(19)14-24(26)33/h5-6,8-14,27-28,35-36H,3-4,7H2,1-2H3.
What are the key properties of N-[1-[5-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]ethenyl]-6-fluoro-3H-indol-5-amine?
N-[1-[5-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]ethenyl]-6-fluoro-3H-indol-5-amine has a molecular weight of 540.90 g/mol, XLogP of 8.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]ethenyl]-6-fluoro-3H-indol-5-amine is sourced from PubChem (CID 138652759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).