8-cyano-5-cyclopentyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline

C29H25FN4O5S — CID 170298059

IUPAC8-cyano-5-cyclopentyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline
SMILESCC(C)Oc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCCC3)c2cc1-c1cncc(OS(=O)(=O)F)c1
InChIInChI=1S/C29H25FN4O5S/c1-16(2)38-26-12-23-25(11-22(26)18-10-20(15-32-14-18)39-40(30,36)37)34(19-5-3-4-6-19)29-27(28(23)35)21-8-7-17(13-31)9-24(21)33-29/h7-12,14-16,19,33H,3-6H2,1-2H3
InChIKeyBYOVRUIPXPDTAX-UHFFFAOYSA-N
MW560.61 g/mol
LogP6.07
Rot. Bonds6

About 8-cyano-5-cyclopentyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline

8-cyano-5-cyclopentyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline (PubChem CID 170298059) has the molecular formula C29H25FN4O5S and a molecular weight of 560.61 g/mol. Its IUPAC name is 8-cyano-5-cyclopentyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline.

Molecular Properties

Compound Name8-cyano-5-cyclopentyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline
PubChem CID170298059
Molecular FormulaC29H25FN4O5S
Molecular Weight560.61 g/mol
Exact Mass560.15
IUPAC Name8-cyano-5-cyclopentyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline
SMILESCC(C)Oc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCCC3)c2cc1-c1cncc(OS(=O)(=O)F)c1
InChIInChI=1S/C29H25FN4O5S/c1-16(2)38-26-12-23-25(11-22(26)18-10-20(15-32-14-18)39-40(30,36)37)34(19-5-3-4-6-19)29-27(28(23)35)21-8-7-17(13-31)9-24(21)33-29/h7-12,14-16,19,33H,3-6H2,1-2H3
InChIKeyBYOVRUIPXPDTAX-UHFFFAOYSA-N
XLogP6.07
TPSA127.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-cyano-5-cyclopentyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline?
The IUPAC name of 8-cyano-5-cyclopentyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline (CID 170298059) is 8-cyano-5-cyclopentyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline.
What is the SMILES notation for 8-cyano-5-cyclopentyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline?
The canonical SMILES for 8-cyano-5-cyclopentyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline is CC(C)Oc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCCC3)c2cc1-c1cncc(OS(=O)(=O)F)c1.
What is the InChIKey of 8-cyano-5-cyclopentyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline?
The InChIKey is BYOVRUIPXPDTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O5S/c1-16(2)38-26-12-23-25(11-22(26)18-10-20(15-32-14-18)39-40(30,36)37)34(19-5-3-4-6-19)29-27(28(23)35)21-8-7-17(13-31)9-24(21)33-29/h7-12,14-16,19,33H,3-6H2,1-2H3.
What are the key properties of 8-cyano-5-cyclopentyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline?
8-cyano-5-cyclopentyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline has a molecular weight of 560.61 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyano-5-cyclopentyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170298059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).