4-[5-(2,6-dimethylphenoxy)-3-[2-hydroxyethyl(methyl)amino]-1-(2-hydroxy-2-methylpropyl)indazol-6-yl]-N-ethyl-7-hydroxy-6-methyl-1,7-dihydropyrrolo[2,3-c]pyridine-2-carboxamide

C33H42N6O5 — CID 166856639

IUPAC4-[5-(2,6-dimethylphenoxy)-3-[2-hydroxyethyl(methyl)amino]-1-(2-hydroxy-2-methylpropyl)indazol-6-yl]-N-ethyl-7-hydroxy-6-methyl-1,7-dihydropyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c([nH]1)C(O)N(C)C=C2c1cc2c(cc1Oc1c(C)cccc1C)c(N(C)CCO)nn2CC(C)(C)O
InChIInChI=1S/C33H42N6O5/c1-8-34-31(41)25-14-22-24(17-38(7)32(42)28(22)35-25)21-15-26-23(16-27(21)44-29-19(2)10-9-11-20(29)3)30(37(6)12-13-40)36-39(26)18-33(4,5)43/h9-11,14-17,32,35,40,42-43H,8,12-13,18H2,1-7H3,(H,34,41)
InChIKeyZSMJHQJELTXCLF-UHFFFAOYSA-N
MW602.74 g/mol
LogP4.05
Rot. Bonds10

About 4-[5-(2,6-dimethylphenoxy)-3-[2-hydroxyethyl(methyl)amino]-1-(2-hydroxy-2-methylpropyl)indazol-6-yl]-N-ethyl-7-hydroxy-6-methyl-1,7-dihydropyrrolo[2,3-c]pyridine-2-carboxamide

4-[5-(2,6-dimethylphenoxy)-3-[2-hydroxyethyl(methyl)amino]-1-(2-hydroxy-2-methylpropyl)indazol-6-yl]-N-ethyl-7-hydroxy-6-methyl-1,7-dihydropyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 166856639) has the molecular formula C33H42N6O5 and a molecular weight of 602.74 g/mol. Its IUPAC name is 4-[5-(2,6-dimethylphenoxy)-3-[2-hydroxyethyl(methyl)amino]-1-(2-hydroxy-2-methylpropyl)indazol-6-yl]-N-ethyl-7-hydroxy-6-methyl-1,7-dihydropyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[5-(2,6-dimethylphenoxy)-3-[2-hydroxyethyl(methyl)amino]-1-(2-hydroxy-2-methylpropyl)indazol-6-yl]-N-ethyl-7-hydroxy-6-methyl-1,7-dihydropyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID166856639
Molecular FormulaC33H42N6O5
Molecular Weight602.74 g/mol
Exact Mass602.32
IUPAC Name4-[5-(2,6-dimethylphenoxy)-3-[2-hydroxyethyl(methyl)amino]-1-(2-hydroxy-2-methylpropyl)indazol-6-yl]-N-ethyl-7-hydroxy-6-methyl-1,7-dihydropyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c([nH]1)C(O)N(C)C=C2c1cc2c(cc1Oc1c(C)cccc1C)c(N(C)CCO)nn2CC(C)(C)O
InChIInChI=1S/C33H42N6O5/c1-8-34-31(41)25-14-22-24(17-38(7)32(42)28(22)35-25)21-15-26-23(16-27(21)44-29-19(2)10-9-11-20(29)3)30(37(6)12-13-40)36-39(26)18-33(4,5)43/h9-11,14-17,32,35,40,42-43H,8,12-13,18H2,1-7H3,(H,34,41)
InChIKeyZSMJHQJELTXCLF-UHFFFAOYSA-N
XLogP4.05
TPSA139.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.74
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-dimethylphenoxy)-3-[2-hydroxyethyl(methyl)amino]-1-(2-hydroxy-2-methylpropyl)indazol-6-yl]-N-ethyl-7-hydroxy-6-methyl-1,7-dihydropyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[5-(2,6-dimethylphenoxy)-3-[2-hydroxyethyl(methyl)amino]-1-(2-hydroxy-2-methylpropyl)indazol-6-yl]-N-ethyl-7-hydroxy-6-methyl-1,7-dihydropyrrolo[2,3-c]pyridine-2-carboxamide (CID 166856639) is 4-[5-(2,6-dimethylphenoxy)-3-[2-hydroxyethyl(methyl)amino]-1-(2-hydroxy-2-methylpropyl)indazol-6-yl]-N-ethyl-7-hydroxy-6-methyl-1,7-dihydropyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[5-(2,6-dimethylphenoxy)-3-[2-hydroxyethyl(methyl)amino]-1-(2-hydroxy-2-methylpropyl)indazol-6-yl]-N-ethyl-7-hydroxy-6-methyl-1,7-dihydropyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[5-(2,6-dimethylphenoxy)-3-[2-hydroxyethyl(methyl)amino]-1-(2-hydroxy-2-methylpropyl)indazol-6-yl]-N-ethyl-7-hydroxy-6-methyl-1,7-dihydropyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c([nH]1)C(O)N(C)C=C2c1cc2c(cc1Oc1c(C)cccc1C)c(N(C)CCO)nn2CC(C)(C)O.
What is the InChIKey of 4-[5-(2,6-dimethylphenoxy)-3-[2-hydroxyethyl(methyl)amino]-1-(2-hydroxy-2-methylpropyl)indazol-6-yl]-N-ethyl-7-hydroxy-6-methyl-1,7-dihydropyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is ZSMJHQJELTXCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O5/c1-8-34-31(41)25-14-22-24(17-38(7)32(42)28(22)35-25)21-15-26-23(16-27(21)44-29-19(2)10-9-11-20(29)3)30(37(6)12-13-40)36-39(26)18-33(4,5)43/h9-11,14-17,32,35,40,42-43H,8,12-13,18H2,1-7H3,(H,34,41).
What are the key properties of 4-[5-(2,6-dimethylphenoxy)-3-[2-hydroxyethyl(methyl)amino]-1-(2-hydroxy-2-methylpropyl)indazol-6-yl]-N-ethyl-7-hydroxy-6-methyl-1,7-dihydropyrrolo[2,3-c]pyridine-2-carboxamide?
4-[5-(2,6-dimethylphenoxy)-3-[2-hydroxyethyl(methyl)amino]-1-(2-hydroxy-2-methylpropyl)indazol-6-yl]-N-ethyl-7-hydroxy-6-methyl-1,7-dihydropyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 602.74 g/mol, XLogP of 4.05, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-dimethylphenoxy)-3-[2-hydroxyethyl(methyl)amino]-1-(2-hydroxy-2-methylpropyl)indazol-6-yl]-N-ethyl-7-hydroxy-6-methyl-1,7-dihydropyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 166856639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).