benzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol

C29H34N2O5 — CID 3077197

IUPACbenzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol
SMILESCC(C)(C)NC[C@@H](O)COc1ccccc1[C@@H](O)c1cccc2[nH]ccc12.O=C(O)c1ccccc1
InChIInChI=1S/C22H28N2O3.C7H6O2/c1-22(2,3)24-13-15(25)14-27-20-10-5-4-7-18(20)21(26)17-8-6-9-19-16(17)11-12-23-19;8-7(9)6-4-2-1-3-5-6/h4-12,15,21,23-26H,13-14H2,1-3H3;1-5H,(H,8,9)/t15-,21+;/m1./s1
InChIKeyLZIXELIVWOWCDN-WSZABJOTSA-N
MW490.60 g/mol
LogP4.76
Rot. Bonds8

About benzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol

benzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol (PubChem CID 3077197) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is benzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Namebenzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol
PubChem CID3077197
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Namebenzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol
SMILESCC(C)(C)NC[C@@H](O)COc1ccccc1[C@@H](O)c1cccc2[nH]ccc12.O=C(O)c1ccccc1
InChIInChI=1S/C22H28N2O3.C7H6O2/c1-22(2,3)24-13-15(25)14-27-20-10-5-4-7-18(20)21(26)17-8-6-9-19-16(17)11-12-23-19;8-7(9)6-4-2-1-3-5-6/h4-12,15,21,23-26H,13-14H2,1-3H3;1-5H,(H,8,9)/t15-,21+;/m1./s1
InChIKeyLZIXELIVWOWCDN-WSZABJOTSA-N
XLogP4.76
TPSA114.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze benzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(tert-butylamino)-3-[2-[(R)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol
CID 3077196
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-(1H-indol-4-yl)propan-1-one
CID 3066297
benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 170341081
2,2,2-trifluoro-N-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]acetamide
CID 542557
[1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate
CID 54493684
2-hydroxybenzoic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 67681123
1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol
CID 23335526
2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553
(E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 6443036
1-(butan-2-ylamino)-3-(1H-indol-4-yloxy)propan-2-ol
CID 12790151
(2R)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172866223
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600

Frequently Asked Questions

What is the IUPAC name of benzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol?
The IUPAC name of benzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol (CID 3077197) is benzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for benzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol?
The canonical SMILES for benzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol is CC(C)(C)NC[C@@H](O)COc1ccccc1[C@@H](O)c1cccc2[nH]ccc12.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol?
The InChIKey is LZIXELIVWOWCDN-WSZABJOTSA-N. The full InChI is InChI=1S/C22H28N2O3.C7H6O2/c1-22(2,3)24-13-15(25)14-27-20-10-5-4-7-18(20)21(26)17-8-6-9-19-16(17)11-12-23-19;8-7(9)6-4-2-1-3-5-6/h4-12,15,21,23-26H,13-14H2,1-3H3;1-5H,(H,8,9)/t15-,21+;/m1./s1.
What are the key properties of benzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol?
benzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol has a molecular weight of 490.60 g/mol, XLogP of 4.76, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(2R)-1-(tert-butylamino)-3-[2-[(S)-hydroxy(1H-indol-4-yl)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 3077197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).