methyl 3-acetamido-1-ethyl-5-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C23H26N4O3 — CID 26137995

IUPACmethyl 3-acetamido-1-ethyl-5-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(C)=O)c2cc(N[C@@H]3CCc4ccccc4C3)cnc21
InChIInChI=1S/C23H26N4O3/c1-4-27-21(23(29)30-3)20(25-14(2)28)19-12-18(13-24-22(19)27)26-17-10-9-15-7-5-6-8-16(15)11-17/h5-8,12-13,17,26H,4,9-11H2,1-3H3,(H,25,28)/t17-/m1/s1
InChIKeyKUEHDEMSBGUIPA-QGZVFWFLSA-N
MW406.49 g/mol
LogP3.77
Rot. Bonds5

About methyl 3-acetamido-1-ethyl-5-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-1-ethyl-5-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26137995) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is methyl 3-acetamido-1-ethyl-5-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-1-ethyl-5-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26137995
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Namemethyl 3-acetamido-1-ethyl-5-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(C)=O)c2cc(N[C@@H]3CCc4ccccc4C3)cnc21
InChIInChI=1S/C23H26N4O3/c1-4-27-21(23(29)30-3)20(25-14(2)28)19-12-18(13-24-22(19)27)26-17-10-9-15-7-5-6-8-16(15)11-17/h5-8,12-13,17,26H,4,9-11H2,1-3H3,(H,25,28)/t17-/m1/s1
InChIKeyKUEHDEMSBGUIPA-QGZVFWFLSA-N
XLogP3.77
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-1-ethyl-5-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-acetamido-1-ethyl-5-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26137995) is methyl 3-acetamido-1-ethyl-5-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-1-ethyl-5-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-1-ethyl-5-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is CCn1c(C(=O)OC)c(NC(C)=O)c2cc(N[C@@H]3CCc4ccccc4C3)cnc21.
What is the InChIKey of methyl 3-acetamido-1-ethyl-5-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is KUEHDEMSBGUIPA-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-4-27-21(23(29)30-3)20(25-14(2)28)19-12-18(13-24-22(19)27)26-17-10-9-15-7-5-6-8-16(15)11-17/h5-8,12-13,17,26H,4,9-11H2,1-3H3,(H,25,28)/t17-/m1/s1.
What are the key properties of methyl 3-acetamido-1-ethyl-5-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-acetamido-1-ethyl-5-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-1-ethyl-5-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26137995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).