N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine

C29H29FN4 — CID 139336552

IUPACN-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNC2CCC2)cc1
InChIInChI=1S/C29H29FN4/c1-19-5-2-3-8-23(19)29-28(30)27-24-17-32-33-25(24)13-14-26(27)34(29)18-21-11-9-20(10-12-21)15-16-31-22-6-4-7-22/h2-3,5,8-14,17,22,31H,4,6-7,15-16,18H2,1H3,(H,32,33)
InChIKeyHJLIHRUEOBJXRY-UHFFFAOYSA-N
MW452.58 g/mol
LogP6.37
Rot. Bonds7

About N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine

N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine (PubChem CID 139336552) has the molecular formula C29H29FN4 and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine.

Molecular Properties

Compound NameN-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine
PubChem CID139336552
Molecular FormulaC29H29FN4
Molecular Weight452.58 g/mol
Exact Mass452.24
IUPAC NameN-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNC2CCC2)cc1
InChIInChI=1S/C29H29FN4/c1-19-5-2-3-8-23(19)29-28(30)27-24-17-32-33-25(24)13-14-26(27)34(29)18-21-11-9-20(10-12-21)15-16-31-22-6-4-7-22/h2-3,5,8-14,17,22,31H,4,6-7,15-16,18H2,1H3,(H,32,33)
InChIKeyHJLIHRUEOBJXRY-UHFFFAOYSA-N
XLogP6.37
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine?
The IUPAC name of N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine (CID 139336552) is N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine.
What is the SMILES notation for N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine?
The canonical SMILES for N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine is Cc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNC2CCC2)cc1.
What is the InChIKey of N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine?
The InChIKey is HJLIHRUEOBJXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4/c1-19-5-2-3-8-23(19)29-28(30)27-24-17-32-33-25(24)13-14-26(27)34(29)18-21-11-9-20(10-12-21)15-16-31-22-6-4-7-22/h2-3,5,8-14,17,22,31H,4,6-7,15-16,18H2,1H3,(H,32,33).
What are the key properties of N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine?
N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine has a molecular weight of 452.58 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine is sourced from PubChem (CID 139336552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).