4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline

C30H32FN3 — CID 130181575

IUPAC4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline
SMILESCC1CCC2C(Cc3cc4nc(-c5ccc(Cc6ccc(N)cc6)cc5)c(F)cc4[nH]3)CCC12
InChIInChI=1S/C30H32FN3/c1-18-2-12-26-22(9-13-25(18)26)15-24-16-28-29(33-24)17-27(31)30(34-28)21-7-3-19(4-8-21)14-20-5-10-23(32)11-6-20/h3-8,10-11,16-18,22,25-26,33H,2,9,12-15,32H2,1H3
InChIKeyOBVUFKTZBXVRBL-UHFFFAOYSA-N
MW453.61 g/mol
LogP7.16
Rot. Bonds5

About 4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline

4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline (PubChem CID 130181575) has the molecular formula C30H32FN3 and a molecular weight of 453.61 g/mol. Its IUPAC name is 4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline
PubChem CID130181575
Molecular FormulaC30H32FN3
Molecular Weight453.61 g/mol
Exact Mass453.26
IUPAC Name4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline
SMILESCC1CCC2C(Cc3cc4nc(-c5ccc(Cc6ccc(N)cc6)cc5)c(F)cc4[nH]3)CCC12
InChIInChI=1S/C30H32FN3/c1-18-2-12-26-22(9-13-25(18)26)15-24-16-28-29(33-24)17-27(31)30(34-28)21-7-3-19(4-8-21)14-20-5-10-23(32)11-6-20/h3-8,10-11,16-18,22,25-26,33H,2,9,12-15,32H2,1H3
InChIKeyOBVUFKTZBXVRBL-UHFFFAOYSA-N
XLogP7.16
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline?
The IUPAC name of 4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline (CID 130181575) is 4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline?
The canonical SMILES for 4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline is CC1CCC2C(Cc3cc4nc(-c5ccc(Cc6ccc(N)cc6)cc5)c(F)cc4[nH]3)CCC12.
What is the InChIKey of 4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline?
The InChIKey is OBVUFKTZBXVRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3/c1-18-2-12-26-22(9-13-25(18)26)15-24-16-28-29(33-24)17-27(31)30(34-28)21-7-3-19(4-8-21)14-20-5-10-23(32)11-6-20/h3-8,10-11,16-18,22,25-26,33H,2,9,12-15,32H2,1H3.
What are the key properties of 4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline?
4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline has a molecular weight of 453.61 g/mol, XLogP of 7.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]methyl]aniline is sourced from PubChem (CID 130181575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).