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

C23H25FN2O2 — CID 167015753

IUPAC(4-fluorocyclooctyl)-[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
SMILESO=C(c1cnc2c(ccn2-c2ccc(CO)cc2)c1)C1CCCCC(F)CC1
InChIInChI=1S/C23H25FN2O2/c24-20-4-2-1-3-17(7-8-20)22(28)19-13-18-11-12-26(23(18)25-14-19)21-9-5-16(15-27)6-10-21/h5-6,9-14,17,20,27H,1-4,7-8,15H2
InChIKeyRFTOXLQQBNUKBN-UHFFFAOYSA-N
MW380.46 g/mol
LogP5.01
Rot. Bonds4

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

(4-fluorocyclooctyl)-[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone (PubChem CID 167015753) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is (4-fluorocyclooctyl)-[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(4-fluorocyclooctyl)-[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
PubChem CID167015753
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name(4-fluorocyclooctyl)-[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
SMILESO=C(c1cnc2c(ccn2-c2ccc(CO)cc2)c1)C1CCCCC(F)CC1
InChIInChI=1S/C23H25FN2O2/c24-20-4-2-1-3-17(7-8-20)22(28)19-13-18-11-12-26(23(18)25-14-19)21-9-5-16(15-27)6-10-21/h5-6,9-14,17,20,27H,1-4,7-8,15H2
InChIKeyRFTOXLQQBNUKBN-UHFFFAOYSA-N
XLogP5.01
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 ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluorocyclooctyl)-[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
The IUPAC name of (4-fluorocyclooctyl)-[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone (CID 167015753) is (4-fluorocyclooctyl)-[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone.
What is the SMILES notation for (4-fluorocyclooctyl)-[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
The canonical SMILES for (4-fluorocyclooctyl)-[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone is O=C(c1cnc2c(ccn2-c2ccc(CO)cc2)c1)C1CCCCC(F)CC1.
What is the InChIKey of (4-fluorocyclooctyl)-[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
The InChIKey is RFTOXLQQBNUKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2/c24-20-4-2-1-3-17(7-8-20)22(28)19-13-18-11-12-26(23(18)25-14-19)21-9-5-16(15-27)6-10-21/h5-6,9-14,17,20,27H,1-4,7-8,15H2.
What are the key properties of (4-fluorocyclooctyl)-[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
(4-fluorocyclooctyl)-[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone has a molecular weight of 380.46 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorocyclooctyl)-[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone is sourced from PubChem (CID 167015753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).