[4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate

C22H34N2O4 — CID 23335551

IUPAC[4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCC(C)(C)NCC(O)COc1cccc2[nH]c(COC(=O)C(C)(C)C)cc12
InChIInChI=1S/C22H34N2O4/c1-7-22(5,6)23-12-16(25)14-27-19-10-8-9-18-17(19)11-15(24-18)13-28-20(26)21(2,3)4/h8-11,16,23-25H,7,12-14H2,1-6H3
InChIKeyKJWSHSXLIAIALP-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.78
Rot. Bonds9

About [4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate

[4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 23335551) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is [4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID23335551
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name[4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCC(C)(C)NCC(O)COc1cccc2[nH]c(COC(=O)C(C)(C)C)cc12
InChIInChI=1S/C22H34N2O4/c1-7-22(5,6)23-12-16(25)14-27-19-10-8-9-18-17(19)11-15(24-18)13-28-20(26)21(2,3)4/h8-11,16,23-25H,7,12-14H2,1-6H3
InChIKeyKJWSHSXLIAIALP-UHFFFAOYSA-N
XLogP3.78
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate
CID 23335562
4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid
CID 23335494
1-[[2-(methoxymethyl)-1H-indol-4-yl]oxy]-3-(propan-2-ylamino)propan-2-ol
CID 154122806
2,2,2-trifluoro-N-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]acetamide
CID 542557
2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide
CID 10186880
1-amino-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 163771819
6-[4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]hexanamide
CID 22087198
1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol
CID 23335526
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650
1-[(2-methyl-1-phenylpropan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 22640874
1-(3-methoxypropylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 3763936
1-naphthalen-1-yloxy-3-(2,3,3-trimethylbutan-2-ylamino)propan-2-ol
CID 3076139

Frequently Asked Questions

What is the IUPAC name of [4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate (CID 23335551) is [4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate is CCC(C)(C)NCC(O)COc1cccc2[nH]c(COC(=O)C(C)(C)C)cc12.
What is the InChIKey of [4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is KJWSHSXLIAIALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-7-22(5,6)23-12-16(25)14-27-19-10-8-9-18-17(19)11-15(24-18)13-28-20(26)21(2,3)4/h8-11,16,23-25H,7,12-14H2,1-6H3.
What are the key properties of [4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate?
[4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 390.52 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-1H-indol-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 23335551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).