ethyl 4-[[(1R,3R)-3-hydroxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C16H21N3O3 — CID 138595337

IUPACethyl 4-[[(1R,3R)-3-hydroxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N(C)[C@@H]1CC[C@@H](O)C1
InChIInChI=1S/C16H21N3O3/c1-3-22-16(21)13-9-18-15-12(6-7-17-15)14(13)19(2)10-4-5-11(20)8-10/h6-7,9-11,20H,3-5,8H2,1-2H3,(H,17,18)/t10-,11-/m1/s1
InChIKeyCHVKYWDCWPPQCB-GHMZBOCLSA-N
MW303.36 g/mol
LogP2.09
Rot. Bonds4

About ethyl 4-[[(1R,3R)-3-hydroxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[[(1R,3R)-3-hydroxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595337) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 4-[[(1R,3R)-3-hydroxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1R,3R)-3-hydroxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595337
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nameethyl 4-[[(1R,3R)-3-hydroxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N(C)[C@@H]1CC[C@@H](O)C1
InChIInChI=1S/C16H21N3O3/c1-3-22-16(21)13-9-18-15-12(6-7-17-15)14(13)19(2)10-4-5-11(20)8-10/h6-7,9-11,20H,3-5,8H2,1-2H3,(H,17,18)/t10-,11-/m1/s1
InChIKeyCHVKYWDCWPPQCB-GHMZBOCLSA-N
XLogP2.09
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,3R)-3-hydroxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[(1R,3R)-3-hydroxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595337) is ethyl 4-[[(1R,3R)-3-hydroxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(1R,3R)-3-hydroxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(1R,3R)-3-hydroxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1N(C)[C@@H]1CC[C@@H](O)C1.
What is the InChIKey of ethyl 4-[[(1R,3R)-3-hydroxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is CHVKYWDCWPPQCB-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-3-22-16(21)13-9-18-15-12(6-7-17-15)14(13)19(2)10-4-5-11(20)8-10/h6-7,9-11,20H,3-5,8H2,1-2H3,(H,17,18)/t10-,11-/m1/s1.
What are the key properties of ethyl 4-[[(1R,3R)-3-hydroxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[(1R,3R)-3-hydroxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,3R)-3-hydroxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).