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

C35H33FN4 — CID 155635039

IUPACN-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine
SMILESCc1ccccc1-c1c(F)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCNC2CCC2)cc1
InChIInChI=1S/C35H33FN4/c1-24-8-5-6-13-29(24)35-34(36)33-30-22-38-40(28-11-3-2-4-12-28)31(30)18-19-32(33)39(35)23-26-16-14-25(15-17-26)20-21-37-27-9-7-10-27/h2-6,8,11-19,22,27,37H,7,9-10,20-21,23H2,1H3
InChIKeySRBLSGSYOFACPX-UHFFFAOYSA-N
MW528.68 g/mol
LogP7.83
Rot. Bonds8

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

N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine (PubChem CID 155635039) has the molecular formula C35H33FN4 and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine.

Molecular Properties

Compound NameN-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine
PubChem CID155635039
Molecular FormulaC35H33FN4
Molecular Weight528.68 g/mol
Exact Mass528.27
IUPAC NameN-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine
SMILESCc1ccccc1-c1c(F)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCNC2CCC2)cc1
InChIInChI=1S/C35H33FN4/c1-24-8-5-6-13-29(24)35-34(36)33-30-22-38-40(28-11-3-2-4-12-28)31(30)18-19-32(33)39(35)23-26-16-14-25(15-17-26)20-21-37-27-9-7-10-27/h2-6,8,11-19,22,27,37H,7,9-10,20-21,23H2,1H3
InChIKeySRBLSGSYOFACPX-UHFFFAOYSA-N
XLogP7.83
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine?
The IUPAC name of N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine (CID 155635039) is N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine.
What is the SMILES notation for N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine?
The canonical SMILES for N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine is Cc1ccccc1-c1c(F)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCNC2CCC2)cc1.
What is the InChIKey of N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine?
The InChIKey is SRBLSGSYOFACPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4/c1-24-8-5-6-13-29(24)35-34(36)33-30-22-38-40(28-11-3-2-4-12-28)31(30)18-19-32(33)39(35)23-26-16-14-25(15-17-26)20-21-37-27-9-7-10-27/h2-6,8,11-19,22,27,37H,7,9-10,20-21,23H2,1H3.
What are the key properties of N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine?
N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine has a molecular weight of 528.68 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine is sourced from PubChem (CID 155635039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).