ethane;3-[3-[2-(2-ethylphenyl)ethyl]-1-propan-2-ylindazol-5-yl]aniline;prop-1-ene

C33H47N3 — CID 156725455

IUPACethane;3-[3-[2-(2-ethylphenyl)ethyl]-1-propan-2-ylindazol-5-yl]aniline;prop-1-ene
SMILESC=CC.CC.CC.CCc1ccccc1CCc1nn(C(C)C)c2ccc(-c3cccc(N)c3)cc12
InChIInChI=1S/C26H29N3.C3H6.2C2H6/c1-4-19-8-5-6-9-20(19)12-14-25-24-17-22(21-10-7-11-23(27)16-21)13-15-26(24)29(28-25)18(2)3;1-3-2;2*1-2/h5-11,13,15-18H,4,12,14,27H2,1-3H3;3H,1H2,2H3;2*1-2H3
InChIKeyWJLKHGXXZIYYDE-UHFFFAOYSA-N
MW485.76 g/mol
LogP9.46
Rot. Bonds6

About ethane;3-[3-[2-(2-ethylphenyl)ethyl]-1-propan-2-ylindazol-5-yl]aniline;prop-1-ene

ethane;3-[3-[2-(2-ethylphenyl)ethyl]-1-propan-2-ylindazol-5-yl]aniline;prop-1-ene (PubChem CID 156725455) has the molecular formula C33H47N3 and a molecular weight of 485.76 g/mol. Its IUPAC name is ethane;3-[3-[2-(2-ethylphenyl)ethyl]-1-propan-2-ylindazol-5-yl]aniline;prop-1-ene.

Molecular Properties

Compound Nameethane;3-[3-[2-(2-ethylphenyl)ethyl]-1-propan-2-ylindazol-5-yl]aniline;prop-1-ene
PubChem CID156725455
Molecular FormulaC33H47N3
Molecular Weight485.76 g/mol
Exact Mass485.38
IUPAC Nameethane;3-[3-[2-(2-ethylphenyl)ethyl]-1-propan-2-ylindazol-5-yl]aniline;prop-1-ene
SMILESC=CC.CC.CC.CCc1ccccc1CCc1nn(C(C)C)c2ccc(-c3cccc(N)c3)cc12
InChIInChI=1S/C26H29N3.C3H6.2C2H6/c1-4-19-8-5-6-9-20(19)12-14-25-24-17-22(21-10-7-11-23(27)16-21)13-15-26(24)29(28-25)18(2)3;1-3-2;2*1-2/h5-11,13,15-18H,4,12,14,27H2,1-3H3;3H,1H2,2H3;2*1-2H3
InChIKeyWJLKHGXXZIYYDE-UHFFFAOYSA-N
XLogP9.46
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.76
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[[5-(3-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
CID 166514399
ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
CID 170559404
methyl 2-[2-[[5-(4-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
CID 166514397
ethane;ethenamine;[3-(3-phenyl-1-propan-2-ylindazol-5-yl)phenyl]methanamine;yttrium
CID 156725240
ethyl 2-[2-[[5-(3-aminoisoquinolin-5-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
CID 170559519
2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane
CID 156725320
5-chloro-1-propan-2-yl-3-propylindazole
CID 66838271
ethyl 2-[2-[[5-(2-aminoquinolin-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
CID 170559309
2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid
CID 170559723
ethyl 2-[2-[[5-(2,4-diaminoquinazolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
CID 170559808
ethyl 2-[2-[[5-(3-formamidophenyl)-1-propan-2-ylindazol-3-yl]methoxy]-4-methoxyphenyl]acetate
CID 175498768
ethyl 2-[2-[[5-(3-amino-1-methylindazol-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
CID 170559369

Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-[2-(2-ethylphenyl)ethyl]-1-propan-2-ylindazol-5-yl]aniline;prop-1-ene?
The IUPAC name of ethane;3-[3-[2-(2-ethylphenyl)ethyl]-1-propan-2-ylindazol-5-yl]aniline;prop-1-ene (CID 156725455) is ethane;3-[3-[2-(2-ethylphenyl)ethyl]-1-propan-2-ylindazol-5-yl]aniline;prop-1-ene.
What is the SMILES notation for ethane;3-[3-[2-(2-ethylphenyl)ethyl]-1-propan-2-ylindazol-5-yl]aniline;prop-1-ene?
The canonical SMILES for ethane;3-[3-[2-(2-ethylphenyl)ethyl]-1-propan-2-ylindazol-5-yl]aniline;prop-1-ene is C=CC.CC.CC.CCc1ccccc1CCc1nn(C(C)C)c2ccc(-c3cccc(N)c3)cc12.
What is the InChIKey of ethane;3-[3-[2-(2-ethylphenyl)ethyl]-1-propan-2-ylindazol-5-yl]aniline;prop-1-ene?
The InChIKey is WJLKHGXXZIYYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3.C3H6.2C2H6/c1-4-19-8-5-6-9-20(19)12-14-25-24-17-22(21-10-7-11-23(27)16-21)13-15-26(24)29(28-25)18(2)3;1-3-2;2*1-2/h5-11,13,15-18H,4,12,14,27H2,1-3H3;3H,1H2,2H3;2*1-2H3.
What are the key properties of ethane;3-[3-[2-(2-ethylphenyl)ethyl]-1-propan-2-ylindazol-5-yl]aniline;prop-1-ene?
ethane;3-[3-[2-(2-ethylphenyl)ethyl]-1-propan-2-ylindazol-5-yl]aniline;prop-1-ene has a molecular weight of 485.76 g/mol, XLogP of 9.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-[2-(2-ethylphenyl)ethyl]-1-propan-2-ylindazol-5-yl]aniline;prop-1-ene is sourced from PubChem (CID 156725455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).