3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride

C20H23Cl2N5O — CID 166109008

IUPAC3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride
SMILESCC1(C)C(=O)Nc2nccc(-c3nn([C@H]4CCNC4)c4ccccc34)c21.Cl.Cl
InChIInChI=1S/C20H21N5O.2ClH/c1-20(2)16-14(8-10-22-18(16)23-19(20)26)17-13-5-3-4-6-15(13)25(24-17)12-7-9-21-11-12;;/h3-6,8,10,12,21H,7,9,11H2,1-2H3,(H,22,23,26);2*1H/t12-;;/m0../s1
InChIKeyONQYADYHJLQEBT-LTCKWSDVSA-N
MW420.34 g/mol
LogP3.71
Rot. Bonds2

About 3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride

3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride (PubChem CID 166109008) has the molecular formula C20H23Cl2N5O and a molecular weight of 420.34 g/mol. Its IUPAC name is 3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride
PubChem CID166109008
Molecular FormulaC20H23Cl2N5O
Molecular Weight420.34 g/mol
Exact Mass419.13
IUPAC Name3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride
SMILESCC1(C)C(=O)Nc2nccc(-c3nn([C@H]4CCNC4)c4ccccc34)c21.Cl.Cl
InChIInChI=1S/C20H21N5O.2ClH/c1-20(2)16-14(8-10-22-18(16)23-19(20)26)17-13-5-3-4-6-15(13)25(24-17)12-7-9-21-11-12;;/h3-6,8,10,12,21H,7,9,11H2,1-2H3,(H,22,23,26);2*1H/t12-;;/m0../s1
InChIKeyONQYADYHJLQEBT-LTCKWSDVSA-N
XLogP3.71
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride?
The IUPAC name of 3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride (CID 166109008) is 3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride.
What is the SMILES notation for 3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride?
The canonical SMILES for 3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride is CC1(C)C(=O)Nc2nccc(-c3nn([C@H]4CCNC4)c4ccccc34)c21.Cl.Cl.
What is the InChIKey of 3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride?
The InChIKey is ONQYADYHJLQEBT-LTCKWSDVSA-N. The full InChI is InChI=1S/C20H21N5O.2ClH/c1-20(2)16-14(8-10-22-18(16)23-19(20)26)17-13-5-3-4-6-15(13)25(24-17)12-7-9-21-11-12;;/h3-6,8,10,12,21H,7,9,11H2,1-2H3,(H,22,23,26);2*1H/t12-;;/m0../s1.
What are the key properties of 3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride?
3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride has a molecular weight of 420.34 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride is sourced from PubChem (CID 166109008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).