2'-(4-propan-2-yloxyphenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

C27H23N3O2 — CID 16736993

IUPAC2'-(4-propan-2-yloxyphenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESCC(C)Oc1ccc(-c2ccc3cc4c(cc3n2)CC2(C4)C(=O)Nc3ncccc32)cc1
InChIInChI=1S/C27H23N3O2/c1-16(2)32-21-8-5-17(6-9-21)23-10-7-18-12-19-14-27(15-20(19)13-24(18)29-23)22-4-3-11-28-25(22)30-26(27)31/h3-13,16H,14-15H2,1-2H3,(H,28,30,31)
InChIKeyZQZPQXJPVYPBAS-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.07
Rot. Bonds3

About 2'-(4-propan-2-yloxyphenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

2'-(4-propan-2-yloxyphenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (PubChem CID 16736993) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2'-(4-propan-2-yloxyphenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.

Molecular Properties

Compound Name2'-(4-propan-2-yloxyphenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
PubChem CID16736993
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name2'-(4-propan-2-yloxyphenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESCC(C)Oc1ccc(-c2ccc3cc4c(cc3n2)CC2(C4)C(=O)Nc3ncccc32)cc1
InChIInChI=1S/C27H23N3O2/c1-16(2)32-21-8-5-17(6-9-21)23-10-7-18-12-19-14-27(15-20(19)13-24(18)29-23)22-4-3-11-28-25(22)30-26(27)31/h3-13,16H,14-15H2,1-2H3,(H,28,30,31)
InChIKeyZQZPQXJPVYPBAS-UHFFFAOYSA-N
XLogP5.07
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2'-(4-propan-2-yloxyphenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The IUPAC name of 2'-(4-propan-2-yloxyphenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (CID 16736993) is 2'-(4-propan-2-yloxyphenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.
What is the SMILES notation for 2'-(4-propan-2-yloxyphenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The canonical SMILES for 2'-(4-propan-2-yloxyphenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is CC(C)Oc1ccc(-c2ccc3cc4c(cc3n2)CC2(C4)C(=O)Nc3ncccc32)cc1.
What is the InChIKey of 2'-(4-propan-2-yloxyphenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The InChIKey is ZQZPQXJPVYPBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-16(2)32-21-8-5-17(6-9-21)23-10-7-18-12-19-14-27(15-20(19)13-24(18)29-23)22-4-3-11-28-25(22)30-26(27)31/h3-13,16H,14-15H2,1-2H3,(H,28,30,31).
What are the key properties of 2'-(4-propan-2-yloxyphenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
2'-(4-propan-2-yloxyphenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one has a molecular weight of 421.50 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-propan-2-yloxyphenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is sourced from PubChem (CID 16736993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).