[5-[3-(azocan-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone

C28H35N3O — CID 163549135

IUPAC[5-[3-(azocan-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)c2c[nH]c3ccc(-c4cccc(C5CCCCNCC5)c4)nc23)CCCCC1
InChIInChI=1S/C28H35N3O/c1-28(14-4-2-5-15-28)27(32)23-19-30-25-12-11-24(31-26(23)25)22-10-7-9-21(18-22)20-8-3-6-16-29-17-13-20/h7,9-12,18-20,29-30H,2-6,8,13-17H2,1H3
InChIKeyFHOCDYHVTAFKFO-UHFFFAOYSA-N
MW429.61 g/mol
LogP6.63
Rot. Bonds4

About [5-[3-(azocan-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone

[5-[3-(azocan-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone (PubChem CID 163549135) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is [5-[3-(azocan-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[5-[3-(azocan-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone
PubChem CID163549135
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name[5-[3-(azocan-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)c2c[nH]c3ccc(-c4cccc(C5CCCCNCC5)c4)nc23)CCCCC1
InChIInChI=1S/C28H35N3O/c1-28(14-4-2-5-15-28)27(32)23-19-30-25-12-11-24(31-26(23)25)22-10-7-9-21(18-22)20-8-3-6-16-29-17-13-20/h7,9-12,18-20,29-30H,2-6,8,13-17H2,1H3
InChIKeyFHOCDYHVTAFKFO-UHFFFAOYSA-N
XLogP6.63
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(azocan-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone?
The IUPAC name of [5-[3-(azocan-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone (CID 163549135) is [5-[3-(azocan-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone.
What is the SMILES notation for [5-[3-(azocan-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone?
The canonical SMILES for [5-[3-(azocan-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone is CC1(C(=O)c2c[nH]c3ccc(-c4cccc(C5CCCCNCC5)c4)nc23)CCCCC1.
What is the InChIKey of [5-[3-(azocan-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone?
The InChIKey is FHOCDYHVTAFKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O/c1-28(14-4-2-5-15-28)27(32)23-19-30-25-12-11-24(31-26(23)25)22-10-7-9-21(18-22)20-8-3-6-16-29-17-13-20/h7,9-12,18-20,29-30H,2-6,8,13-17H2,1H3.
What are the key properties of [5-[3-(azocan-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone?
[5-[3-(azocan-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone has a molecular weight of 429.61 g/mol, XLogP of 6.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(azocan-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 163549135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).