N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine

C28H29FN4 — CID 155254852

IUPACN-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine
SMILESCCCNCCc1ccc(Cn2c(-c3ccccc3C)c(F)c3c4cn[nH]c4ccc32)cc1
InChIInChI=1S/C28H29FN4/c1-3-15-30-16-14-20-8-10-21(11-9-20)18-33-25-13-12-24-23(17-31-32-24)26(25)27(29)28(33)22-7-5-4-6-19(22)2/h4-13,17,30H,3,14-16,18H2,1-2H3,(H,31,32)
InChIKeySBUBVZUCMBJMLH-UHFFFAOYSA-N
MW440.57 g/mol
LogP6.22
Rot. Bonds8

About N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine

N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine (PubChem CID 155254852) has the molecular formula C28H29FN4 and a molecular weight of 440.57 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]propan-1-amine.

Molecular Properties

Compound NameN-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine
PubChem CID155254852
Molecular FormulaC28H29FN4
Molecular Weight440.57 g/mol
Exact Mass440.24
IUPAC NameN-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine
SMILESCCCNCCc1ccc(Cn2c(-c3ccccc3C)c(F)c3c4cn[nH]c4ccc32)cc1
InChIInChI=1S/C28H29FN4/c1-3-15-30-16-14-20-8-10-21(11-9-20)18-33-25-13-12-24-23(17-31-32-24)26(25)27(29)28(33)22-7-5-4-6-19(22)2/h4-13,17,30H,3,14-16,18H2,1-2H3,(H,31,32)
InChIKeySBUBVZUCMBJMLH-UHFFFAOYSA-N
XLogP6.22
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]propan-1-amine?
The IUPAC name of N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine (CID 155254852) is N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine.
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]propan-1-amine?
The canonical SMILES for N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine is CCCNCCc1ccc(Cn2c(-c3ccccc3C)c(F)c3c4cn[nH]c4ccc32)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]propan-1-amine?
The InChIKey is SBUBVZUCMBJMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4/c1-3-15-30-16-14-20-8-10-21(11-9-20)18-33-25-13-12-24-23(17-31-32-24)26(25)27(29)28(33)22-7-5-4-6-19(22)2/h4-13,17,30H,3,14-16,18H2,1-2H3,(H,31,32).
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]propan-1-amine?
N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine has a molecular weight of 440.57 g/mol, XLogP of 6.22, 8 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]propan-1-amine is sourced from PubChem (CID 155254852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).