ethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate

C29H33N3O5 — CID 20750139

IUPACethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Oc1ccc(CC(C)(C)NCC(O)COc2cccc3[nH]ccc23)cc1
InChIInChI=1S/C29H33N3O5/c1-4-35-28(34)24-7-6-15-31-27(24)37-22-12-10-20(11-13-22)17-29(2,3)32-18-21(33)19-36-26-9-5-8-25-23(26)14-16-30-25/h5-16,21,30,32-33H,4,17-19H2,1-3H3
InChIKeyFWPWODQHHYAATJ-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.88
Rot. Bonds12

About ethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate

ethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate (PubChem CID 20750139) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is ethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate
PubChem CID20750139
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Nameethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Oc1ccc(CC(C)(C)NCC(O)COc2cccc3[nH]ccc23)cc1
InChIInChI=1S/C29H33N3O5/c1-4-35-28(34)24-7-6-15-31-27(24)37-22-12-10-20(11-13-22)17-29(2,3)32-18-21(33)19-36-26-9-5-8-25-23(26)14-16-30-25/h5-16,21,30,32-33H,4,17-19H2,1-3H3
InChIKeyFWPWODQHHYAATJ-UHFFFAOYSA-N
XLogP4.88
TPSA105.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate with MolForge

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Related Compounds

6-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide;hydrochloride
CID 21183054
1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone
CID 54341948
2,2,2-trifluoro-N-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]acetamide
CID 542557
(2R)-1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol
CID 59040452
1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol
CID 23335526
2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile
CID 161478281
N-(2-hydroxyethyl)-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propyl]phenoxy]quinoline-8-carboxamide
CID 70163929
6-[4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide;methane
CID 159963015
2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide
CID 10186880
(2R)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172866223
1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride
CID 90961494
methyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate
CID 142064612

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate (CID 20750139) is ethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate is CCOC(=O)c1cccnc1Oc1ccc(CC(C)(C)NCC(O)COc2cccc3[nH]ccc23)cc1.
What is the InChIKey of ethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate?
The InChIKey is FWPWODQHHYAATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-4-35-28(34)24-7-6-15-31-27(24)37-22-12-10-20(11-13-22)17-29(2,3)32-18-21(33)19-36-26-9-5-8-25-23(26)14-16-30-25/h5-16,21,30,32-33H,4,17-19H2,1-3H3.
What are the key properties of ethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate?
ethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 4.88, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 20750139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).