4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindol-2-yl]aniline

C22H28N2O — CID 56624723

IUPAC4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindol-2-yl]aniline
SMILESCCCn1c(-c2ccc(N)cc2)c(C)c2cc(OC(C)(C)C)ccc21
InChIInChI=1S/C22H28N2O/c1-6-13-24-20-12-11-18(25-22(3,4)5)14-19(20)15(2)21(24)16-7-9-17(23)10-8-16/h7-12,14H,6,13,23H2,1-5H3
InChIKeyDRHRRHULFGLVRW-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.79
Rot. Bonds4

About 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindol-2-yl]aniline

4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindol-2-yl]aniline (PubChem CID 56624723) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindol-2-yl]aniline.

Molecular Properties

Compound Name4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindol-2-yl]aniline
PubChem CID56624723
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindol-2-yl]aniline
SMILESCCCn1c(-c2ccc(N)cc2)c(C)c2cc(OC(C)(C)C)ccc21
InChIInChI=1S/C22H28N2O/c1-6-13-24-20-12-11-18(25-22(3,4)5)14-19(20)15(2)21(24)16-7-9-17(23)10-8-16/h7-12,14H,6,13,23H2,1-5H3
InChIKeyDRHRRHULFGLVRW-UHFFFAOYSA-N
XLogP5.79
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate
CID 54530257
2-(4-hydroxyphenyl)-3-methyl-1-propylindol-5-ol
CID 13408392
2-methyl-5-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethyl)-1-propylindole
CID 56611670
3-(2-chlorophenyl)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindole
CID 56608954
2-(4-aminophenyl)-1-ethyl-5-methoxyindol-3-amine
CID 89024435
5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(4-pyrrolidin-1-ylbutyl)indole
CID 15925637
3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate
CID 139615904
5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(12-piperidin-1-yldodecyl)indole
CID 54515191
N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methylpropane-1-sulfonamide
CID 15285893
2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione
CID 14873552
[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenyl] hypoiodite
CID 166660979
ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate
CID 54419601

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindol-2-yl]aniline?
The IUPAC name of 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindol-2-yl]aniline (CID 56624723) is 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindol-2-yl]aniline.
What is the SMILES notation for 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindol-2-yl]aniline?
The canonical SMILES for 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindol-2-yl]aniline is CCCn1c(-c2ccc(N)cc2)c(C)c2cc(OC(C)(C)C)ccc21.
What is the InChIKey of 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindol-2-yl]aniline?
The InChIKey is DRHRRHULFGLVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-6-13-24-20-12-11-18(25-22(3,4)5)14-19(20)15(2)21(24)16-7-9-17(23)10-8-16/h7-12,14H,6,13,23H2,1-5H3.
What are the key properties of 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindol-2-yl]aniline?
4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindol-2-yl]aniline has a molecular weight of 336.48 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-propylindol-2-yl]aniline is sourced from PubChem (CID 56624723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).