5-(cyclobutylmethyl)-N-ethenyl-1H-indol-3-amine;cyclopropanecarbonitrile;ethane;1-methyl-4-(trifluoromethyl)benzene

C29H36F3N3 — CID 167467834

IUPAC5-(cyclobutylmethyl)-N-ethenyl-1H-indol-3-amine;cyclopropanecarbonitrile;ethane;1-methyl-4-(trifluoromethyl)benzene
SMILESC=CNc1c[nH]c2ccc(CC3CCC3)cc12.CC.Cc1ccc(C(F)(F)F)cc1.N#CC1CC1
InChIInChI=1S/C15H18N2.C8H7F3.C4H5N.C2H6/c1-2-16-15-10-17-14-7-6-12(9-13(14)15)8-11-4-3-5-11;1-6-2-4-7(5-3-6)8(9,10)11;5-3-4-1-2-4;1-2/h2,6-7,9-11,16-17H,1,3-5,8H2;2-5H,1H3;4H,1-2H2;1-2H3
InChIKeyZLQGAOAXRPXPKE-UHFFFAOYSA-N
MW483.62 g/mol
LogP9.03
Rot. Bonds4

About 5-(cyclobutylmethyl)-N-ethenyl-1H-indol-3-amine;cyclopropanecarbonitrile;ethane;1-methyl-4-(trifluoromethyl)benzene

5-(cyclobutylmethyl)-N-ethenyl-1H-indol-3-amine;cyclopropanecarbonitrile;ethane;1-methyl-4-(trifluoromethyl)benzene (PubChem CID 167467834) has the molecular formula C29H36F3N3 and a molecular weight of 483.62 g/mol. Its IUPAC name is 5-(cyclobutylmethyl)-N-ethenyl-1H-indol-3-amine;cyclopropanecarbonitrile;ethane;1-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-(cyclobutylmethyl)-N-ethenyl-1H-indol-3-amine;cyclopropanecarbonitrile;ethane;1-methyl-4-(trifluoromethyl)benzene
PubChem CID167467834
Molecular FormulaC29H36F3N3
Molecular Weight483.62 g/mol
Exact Mass483.29
IUPAC Name5-(cyclobutylmethyl)-N-ethenyl-1H-indol-3-amine;cyclopropanecarbonitrile;ethane;1-methyl-4-(trifluoromethyl)benzene
SMILESC=CNc1c[nH]c2ccc(CC3CCC3)cc12.CC.Cc1ccc(C(F)(F)F)cc1.N#CC1CC1
InChIInChI=1S/C15H18N2.C8H7F3.C4H5N.C2H6/c1-2-16-15-10-17-14-7-6-12(9-13(14)15)8-11-4-3-5-11;1-6-2-4-7(5-3-6)8(9,10)11;5-3-4-1-2-4;1-2/h2,6-7,9-11,16-17H,1,3-5,8H2;2-5H,1H3;4H,1-2H2;1-2H3
InChIKeyZLQGAOAXRPXPKE-UHFFFAOYSA-N
XLogP9.03
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutylmethyl)-N-ethenyl-1H-indol-3-amine;cyclopropanecarbonitrile;ethane;1-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of 5-(cyclobutylmethyl)-N-ethenyl-1H-indol-3-amine;cyclopropanecarbonitrile;ethane;1-methyl-4-(trifluoromethyl)benzene (CID 167467834) is 5-(cyclobutylmethyl)-N-ethenyl-1H-indol-3-amine;cyclopropanecarbonitrile;ethane;1-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 5-(cyclobutylmethyl)-N-ethenyl-1H-indol-3-amine;cyclopropanecarbonitrile;ethane;1-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 5-(cyclobutylmethyl)-N-ethenyl-1H-indol-3-amine;cyclopropanecarbonitrile;ethane;1-methyl-4-(trifluoromethyl)benzene is C=CNc1c[nH]c2ccc(CC3CCC3)cc12.CC.Cc1ccc(C(F)(F)F)cc1.N#CC1CC1.
What is the InChIKey of 5-(cyclobutylmethyl)-N-ethenyl-1H-indol-3-amine;cyclopropanecarbonitrile;ethane;1-methyl-4-(trifluoromethyl)benzene?
The InChIKey is ZLQGAOAXRPXPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2.C8H7F3.C4H5N.C2H6/c1-2-16-15-10-17-14-7-6-12(9-13(14)15)8-11-4-3-5-11;1-6-2-4-7(5-3-6)8(9,10)11;5-3-4-1-2-4;1-2/h2,6-7,9-11,16-17H,1,3-5,8H2;2-5H,1H3;4H,1-2H2;1-2H3.
What are the key properties of 5-(cyclobutylmethyl)-N-ethenyl-1H-indol-3-amine;cyclopropanecarbonitrile;ethane;1-methyl-4-(trifluoromethyl)benzene?
5-(cyclobutylmethyl)-N-ethenyl-1H-indol-3-amine;cyclopropanecarbonitrile;ethane;1-methyl-4-(trifluoromethyl)benzene has a molecular weight of 483.62 g/mol, XLogP of 9.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutylmethyl)-N-ethenyl-1H-indol-3-amine;cyclopropanecarbonitrile;ethane;1-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 167467834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).