(3S)-3-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol

C24H33N3O2 — CID 69418515

IUPAC(3S)-3-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol
SMILESCCc1cc2c([C@@H](CC)CCO)cn(C)c2nc1-c1ccc(C(C)C)nc1OC
InChIInChI=1S/C24H33N3O2/c1-7-16(11-12-28)20-14-27(5)23-19(20)13-17(8-2)22(26-23)18-9-10-21(15(3)4)25-24(18)29-6/h9-10,13-16,28H,7-8,11-12H2,1-6H3/t16-/m0/s1
InChIKeyMTTSGOFGLKJDOF-INIZCTEOSA-N
MW395.55 g/mol
LogP5.21
Rot. Bonds8

About (3S)-3-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol

(3S)-3-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol (PubChem CID 69418515) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (3S)-3-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol.

Molecular Properties

Compound Name(3S)-3-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol
PubChem CID69418515
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name(3S)-3-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol
SMILESCCc1cc2c([C@@H](CC)CCO)cn(C)c2nc1-c1ccc(C(C)C)nc1OC
InChIInChI=1S/C24H33N3O2/c1-7-16(11-12-28)20-14-27(5)23-19(20)13-17(8-2)22(26-23)18-9-10-21(15(3)4)25-24(18)29-6/h9-10,13-16,28H,7-8,11-12H2,1-6H3/t16-/m0/s1
InChIKeyMTTSGOFGLKJDOF-INIZCTEOSA-N
XLogP5.21
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol?
The IUPAC name of (3S)-3-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol (CID 69418515) is (3S)-3-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol.
What is the SMILES notation for (3S)-3-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol?
The canonical SMILES for (3S)-3-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol is CCc1cc2c([C@@H](CC)CCO)cn(C)c2nc1-c1ccc(C(C)C)nc1OC.
What is the InChIKey of (3S)-3-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol?
The InChIKey is MTTSGOFGLKJDOF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-7-16(11-12-28)20-14-27(5)23-19(20)13-17(8-2)22(26-23)18-9-10-21(15(3)4)25-24(18)29-6/h9-10,13-16,28H,7-8,11-12H2,1-6H3/t16-/m0/s1.
What are the key properties of (3S)-3-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol?
(3S)-3-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol has a molecular weight of 395.55 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol is sourced from PubChem (CID 69418515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).