2'-tert-butylspiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

C22H21N3O — CID 58026269

IUPAC2'-tert-butylspiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESCC(C)(C)c1ccc2cc3c(cc2n1)CC1(C3)C(=O)Nc2ncccc21
InChIInChI=1S/C22H21N3O/c1-21(2,3)18-7-6-13-9-14-11-22(12-15(14)10-17(13)24-18)16-5-4-8-23-19(16)25-20(22)26/h4-10H,11-12H2,1-3H3,(H,23,25,26)
InChIKeyQHCJCIXIXMXORH-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.92
Rot. Bonds

About 2'-tert-butylspiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

2'-tert-butylspiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (PubChem CID 58026269) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 2'-tert-butylspiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.

Molecular Properties

Compound Name2'-tert-butylspiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
PubChem CID58026269
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name2'-tert-butylspiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESCC(C)(C)c1ccc2cc3c(cc2n1)CC1(C3)C(=O)Nc2ncccc21
InChIInChI=1S/C22H21N3O/c1-21(2,3)18-7-6-13-9-14-11-22(12-15(14)10-17(13)24-18)16-5-4-8-23-19(16)25-20(22)26/h4-10H,11-12H2,1-3H3,(H,23,25,26)
InChIKeyQHCJCIXIXMXORH-UHFFFAOYSA-N
XLogP3.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2'-tert-butylspiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The IUPAC name of 2'-tert-butylspiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (CID 58026269) is 2'-tert-butylspiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.
What is the SMILES notation for 2'-tert-butylspiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The canonical SMILES for 2'-tert-butylspiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is CC(C)(C)c1ccc2cc3c(cc2n1)CC1(C3)C(=O)Nc2ncccc21.
What is the InChIKey of 2'-tert-butylspiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The InChIKey is QHCJCIXIXMXORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-21(2,3)18-7-6-13-9-14-11-22(12-15(14)10-17(13)24-18)16-5-4-8-23-19(16)25-20(22)26/h4-10H,11-12H2,1-3H3,(H,23,25,26).
What are the key properties of 2'-tert-butylspiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
2'-tert-butylspiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one has a molecular weight of 343.43 g/mol, XLogP of 3.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-tert-butylspiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is sourced from PubChem (CID 58026269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).