4-[3-ethyl-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

C31H34FN3 — CID 130181654

IUPAC4-[3-ethyl-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
SMILESCCc1cc(-c2ccc(N)cc2)ccc1-c1nc2cc(CC3CCC4C(C)CCC34)[nH]c2cc1F
InChIInChI=1S/C31H34FN3/c1-3-19-14-21(20-5-9-23(33)10-6-20)7-13-27(19)31-28(32)17-30-29(35-31)16-24(34-30)15-22-8-12-25-18(2)4-11-26(22)25/h5-7,9-10,13-14,16-18,22,25-26,34H,3-4,8,11-12,15,33H2,1-2H3
InChIKeySEYLKFLGXWYNSU-UHFFFAOYSA-N
MW467.63 g/mol
LogP7.80
Rot. Bonds5

About 4-[3-ethyl-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-[3-ethyl-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 130181654) has the molecular formula C31H34FN3 and a molecular weight of 467.63 g/mol. Its IUPAC name is 4-[3-ethyl-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-[3-ethyl-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 CID130181654
Molecular FormulaC31H34FN3
Molecular Weight467.63 g/mol
Exact Mass467.27
IUPAC Name4-[3-ethyl-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
SMILESCCc1cc(-c2ccc(N)cc2)ccc1-c1nc2cc(CC3CCC4C(C)CCC34)[nH]c2cc1F
InChIInChI=1S/C31H34FN3/c1-3-19-14-21(20-5-9-23(33)10-6-20)7-13-27(19)31-28(32)17-30-29(35-31)16-24(34-30)15-22-8-12-25-18(2)4-11-26(22)25/h5-7,9-10,13-14,16-18,22,25-26,34H,3-4,8,11-12,15,33H2,1-2H3
InChIKeySEYLKFLGXWYNSU-UHFFFAOYSA-N
XLogP7.80
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[3-ethyl-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-[3-ethyl-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-[3-ethyl-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 130181654) is 4-[3-ethyl-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-[3-ethyl-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-[3-ethyl-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 CCc1cc(-c2ccc(N)cc2)ccc1-c1nc2cc(CC3CCC4C(C)CCC34)[nH]c2cc1F.
What is the InChIKey of 4-[3-ethyl-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 SEYLKFLGXWYNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3/c1-3-19-14-21(20-5-9-23(33)10-6-20)7-13-27(19)31-28(32)17-30-29(35-31)16-24(34-30)15-22-8-12-25-18(2)4-11-26(22)25/h5-7,9-10,13-14,16-18,22,25-26,34H,3-4,8,11-12,15,33H2,1-2H3.
What are the key properties of 4-[3-ethyl-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-[3-ethyl-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 467.63 g/mol, XLogP of 7.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-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 130181654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).