ethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride

C26H31Cl2N5O4 — CID 143583233

IUPACethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride
SMILESCCOC(=O)c1c(CN2CCOCC2)n(C)c2cc(-c3cccnc3)c(O)c(Cn3cccn3)c12.Cl.Cl
InChIInChI=1S/C26H29N5O4.2ClH/c1-3-35-26(33)24-22(17-30-10-12-34-13-11-30)29(2)21-14-19(18-6-4-7-27-15-18)25(32)20(23(21)24)16-31-9-5-8-28-31;;/h4-9,14-15,32H,3,10-13,16-17H2,1-2H3;2*1H
InChIKeyOUTLGKFJOUIUHP-UHFFFAOYSA-N
MW548.47 g/mol
LogP4.04
Rot. Bonds7

About ethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride

ethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride (PubChem CID 143583233) has the molecular formula C26H31Cl2N5O4 and a molecular weight of 548.47 g/mol. Its IUPAC name is ethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride
PubChem CID143583233
Molecular FormulaC26H31Cl2N5O4
Molecular Weight548.47 g/mol
Exact Mass547.18
IUPAC Nameethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride
SMILESCCOC(=O)c1c(CN2CCOCC2)n(C)c2cc(-c3cccnc3)c(O)c(Cn3cccn3)c12.Cl.Cl
InChIInChI=1S/C26H29N5O4.2ClH/c1-3-35-26(33)24-22(17-30-10-12-34-13-11-30)29(2)21-14-19(18-6-4-7-27-15-18)25(32)20(23(21)24)16-31-9-5-8-28-31;;/h4-9,14-15,32H,3,10-13,16-17H2,1-2H3;2*1H
InChIKeyOUTLGKFJOUIUHP-UHFFFAOYSA-N
XLogP4.04
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze ethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 146071474
4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid
CID 68811139
[4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone
CID 88940141
2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid
CID 68811608
ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate
CID 59820783
ethyl 6-bromo-2-[(4-fluorophenyl)sulfinylmethyl]-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate
CID 15956616
ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate
CID 23159595
ethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride
CID 162307987
ethyl 2-(1-adamantylsulfinylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate
CID 59820760
ethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride
CID 67243126
ethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate
CID 58327019
ethyl 4-methyl-6-morpholin-4-yl-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 139881750

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride?
The IUPAC name of ethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride (CID 143583233) is ethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride is CCOC(=O)c1c(CN2CCOCC2)n(C)c2cc(-c3cccnc3)c(O)c(Cn3cccn3)c12.Cl.Cl.
What is the InChIKey of ethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride?
The InChIKey is OUTLGKFJOUIUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4.2ClH/c1-3-35-26(33)24-22(17-30-10-12-34-13-11-30)29(2)21-14-19(18-6-4-7-27-15-18)25(32)20(23(21)24)16-31-9-5-8-28-31;;/h4-9,14-15,32H,3,10-13,16-17H2,1-2H3;2*1H.
What are the key properties of ethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride?
ethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride has a molecular weight of 548.47 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride is sourced from PubChem (CID 143583233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).