(4-fluorocycloheptyl)-[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone

C23H25FN2O2 — CID 163261125

IUPAC(4-fluorocycloheptyl)-[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
SMILESCC(O)c1ccc(-n2ccc3cc(C(=O)C4CCCC(F)CC4)cnc32)cc1
InChIInChI=1S/C23H25FN2O2/c1-15(27)16-6-9-21(10-7-16)26-12-11-18-13-19(14-25-23(18)26)22(28)17-3-2-4-20(24)8-5-17/h6-7,9-15,17,20,27H,2-5,8H2,1H3
InChIKeyCGOKZWXPFZGCAN-UHFFFAOYSA-N
MW380.46 g/mol
LogP5.18
Rot. Bonds4

About (4-fluorocycloheptyl)-[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone

(4-fluorocycloheptyl)-[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone (PubChem CID 163261125) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is (4-fluorocycloheptyl)-[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(4-fluorocycloheptyl)-[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
PubChem CID163261125
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name(4-fluorocycloheptyl)-[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
SMILESCC(O)c1ccc(-n2ccc3cc(C(=O)C4CCCC(F)CC4)cnc32)cc1
InChIInChI=1S/C23H25FN2O2/c1-15(27)16-6-9-21(10-7-16)26-12-11-18-13-19(14-25-23(18)26)22(28)17-3-2-4-20(24)8-5-17/h6-7,9-15,17,20,27H,2-5,8H2,1H3
InChIKeyCGOKZWXPFZGCAN-UHFFFAOYSA-N
XLogP5.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluorocycloheptyl)-[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
The IUPAC name of (4-fluorocycloheptyl)-[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone (CID 163261125) is (4-fluorocycloheptyl)-[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone.
What is the SMILES notation for (4-fluorocycloheptyl)-[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
The canonical SMILES for (4-fluorocycloheptyl)-[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone is CC(O)c1ccc(-n2ccc3cc(C(=O)C4CCCC(F)CC4)cnc32)cc1.
What is the InChIKey of (4-fluorocycloheptyl)-[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
The InChIKey is CGOKZWXPFZGCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-15(27)16-6-9-21(10-7-16)26-12-11-18-13-19(14-25-23(18)26)22(28)17-3-2-4-20(24)8-5-17/h6-7,9-15,17,20,27H,2-5,8H2,1H3.
What are the key properties of (4-fluorocycloheptyl)-[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
(4-fluorocycloheptyl)-[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone has a molecular weight of 380.46 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorocycloheptyl)-[1-[4-(1-hydroxyethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone is sourced from PubChem (CID 163261125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).