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]aniline

C29H30FN3 — CID 130181745

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]aniline
SMILESCC1CCC2C(Cc3cc4nc(-c5ccc(-c6ccc(N)cc6)cc5)c(F)cc4[nH]3)CCC12
InChIInChI=1S/C29H30FN3/c1-17-2-12-25-21(9-13-24(17)25)14-23-15-27-28(32-23)16-26(30)29(33-27)20-5-3-18(4-6-20)19-7-10-22(31)11-8-19/h3-8,10-11,15-17,21,24-25,32H,2,9,12-14,31H2,1H3
InChIKeyBNAZIZWLSNJWRK-UHFFFAOYSA-N
MW439.58 g/mol
LogP7.23
Rot. Bonds4

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]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]aniline (PubChem CID 130181745) has the molecular formula C29H30FN3 and a molecular weight of 439.58 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]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]aniline
PubChem CID130181745
Molecular FormulaC29H30FN3
Molecular Weight439.58 g/mol
Exact Mass439.24
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]aniline
SMILESCC1CCC2C(Cc3cc4nc(-c5ccc(-c6ccc(N)cc6)cc5)c(F)cc4[nH]3)CCC12
InChIInChI=1S/C29H30FN3/c1-17-2-12-25-21(9-13-24(17)25)14-23-15-27-28(32-23)16-26(30)29(33-27)20-5-3-18(4-6-20)19-7-10-22(31)11-8-19/h3-8,10-11,15-17,21,24-25,32H,2,9,12-14,31H2,1H3
InChIKeyBNAZIZWLSNJWRK-UHFFFAOYSA-N
XLogP7.23
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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]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]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]aniline (CID 130181745) 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]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]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]aniline is CC1CCC2C(Cc3cc4nc(-c5ccc(-c6ccc(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]aniline?
The InChIKey is BNAZIZWLSNJWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3/c1-17-2-12-25-21(9-13-24(17)25)14-23-15-27-28(32-23)16-26(30)29(33-27)20-5-3-18(4-6-20)19-7-10-22(31)11-8-19/h3-8,10-11,15-17,21,24-25,32H,2,9,12-14,31H2,1H3.
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]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]aniline has a molecular weight of 439.58 g/mol, XLogP of 7.23, 4 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]aniline is sourced from PubChem (CID 130181745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).