methyl 4-[4-(3,5-dimethyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate

C23H25N7O3 — CID 139406062

IUPACmethyl 4-[4-(3,5-dimethyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3c(C)nnn3C)cc(N3CCOC[C@H]3C)n2)c2cc[nH]c2c1
InChIInChI=1S/C23H25N7O3/c1-13-12-33-8-7-30(13)20-11-19(21-14(2)27-28-29(21)3)25-22(26-20)17-9-15(23(31)32-4)10-18-16(17)5-6-24-18/h5-6,9-11,13,24H,7-8,12H2,1-4H3/t13-/m1/s1
InChIKeyYNSWPYAJCNRZNB-CYBMUJFWSA-N
MW447.50 g/mol
LogP2.74
Rot. Bonds4

About methyl 4-[4-(3,5-dimethyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate

methyl 4-[4-(3,5-dimethyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate (PubChem CID 139406062) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is methyl 4-[4-(3,5-dimethyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(3,5-dimethyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate
PubChem CID139406062
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Namemethyl 4-[4-(3,5-dimethyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3c(C)nnn3C)cc(N3CCOC[C@H]3C)n2)c2cc[nH]c2c1
InChIInChI=1S/C23H25N7O3/c1-13-12-33-8-7-30(13)20-11-19(21-14(2)27-28-29(21)3)25-22(26-20)17-9-15(23(31)32-4)10-18-16(17)5-6-24-18/h5-6,9-11,13,24H,7-8,12H2,1-4H3/t13-/m1/s1
InChIKeyYNSWPYAJCNRZNB-CYBMUJFWSA-N
XLogP2.74
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3,5-dimethyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 4-[4-(3,5-dimethyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate (CID 139406062) is methyl 4-[4-(3,5-dimethyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 4-[4-(3,5-dimethyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 4-[4-(3,5-dimethyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate is COC(=O)c1cc(-c2nc(-c3c(C)nnn3C)cc(N3CCOC[C@H]3C)n2)c2cc[nH]c2c1.
What is the InChIKey of methyl 4-[4-(3,5-dimethyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate?
The InChIKey is YNSWPYAJCNRZNB-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-13-12-33-8-7-30(13)20-11-19(21-14(2)27-28-29(21)3)25-22(26-20)17-9-15(23(31)32-4)10-18-16(17)5-6-24-18/h5-6,9-11,13,24H,7-8,12H2,1-4H3/t13-/m1/s1.
What are the key properties of methyl 4-[4-(3,5-dimethyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate?
methyl 4-[4-(3,5-dimethyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate has a molecular weight of 447.50 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3,5-dimethyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate is sourced from PubChem (CID 139406062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).