ethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate

C28H30N6O3 — CID 67665559

IUPACethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(CC(C)NCC(O)c3ccc4nnnn4c3)ccc2n1Cc1ccccc1
InChIInChI=1S/C28H30N6O3/c1-3-37-28(36)25-15-23-14-21(9-11-24(23)33(25)17-20-7-5-4-6-8-20)13-19(2)29-16-26(35)22-10-12-27-30-31-32-34(27)18-22/h4-12,14-15,18-19,26,29,35H,3,13,16-17H2,1-2H3
InChIKeyWARCRXXAWYWSGG-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.56
Rot. Bonds10

About ethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate

ethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate (PubChem CID 67665559) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is ethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate
PubChem CID67665559
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Nameethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(CC(C)NCC(O)c3ccc4nnnn4c3)ccc2n1Cc1ccccc1
InChIInChI=1S/C28H30N6O3/c1-3-37-28(36)25-15-23-14-21(9-11-24(23)33(25)17-20-7-5-4-6-8-20)13-19(2)29-16-26(35)22-10-12-27-30-31-32-34(27)18-22/h4-12,14-15,18-19,26,29,35H,3,13,16-17H2,1-2H3
InChIKeyWARCRXXAWYWSGG-UHFFFAOYSA-N
XLogP3.56
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate with MolForge

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Related Compounds

1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylic acid
CID 19079700
5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid
CID 67015270
ethyl 1-ethyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]indole-2-carboxylate
CID 59979284
1-benzyl-5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]indole-2-carboxylic acid
CID 19079726
1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide
CID 10076887
[1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate
CID 67692479
5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
CID 19079746
ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-ethylindole-2-carboxylate
CID 69109237
5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid
CID 19079579
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
CID 67692574
5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid
CID 19079811
5-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid
CID 19079586

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate (CID 67665559) is ethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate is CCOC(=O)c1cc2cc(CC(C)NCC(O)c3ccc4nnnn4c3)ccc2n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate?
The InChIKey is WARCRXXAWYWSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-3-37-28(36)25-15-23-14-21(9-11-24(23)33(25)17-20-7-5-4-6-8-20)13-19(2)29-16-26(35)22-10-12-27-30-31-32-34(27)18-22/h4-12,14-15,18-19,26,29,35H,3,13,16-17H2,1-2H3.
What are the key properties of ethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate?
ethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate has a molecular weight of 498.59 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylate is sourced from PubChem (CID 67665559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).