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'}

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Related Compounds

CID 645436
CID 645436
CID 71735206
CID 71735206
CID 135559068
CID 135559068
CID 71254066
CID 71254066
CID 142445421
CID 142445421
CID 150939945
CID 150939945
CID 155151783
CID 155151783
CID 155552188
CID 155552188
CID 166728012
CID 166728012
CID 167269968
CID 167269968
CID 16749565
CID 16749565
CID 25093328
CID 25093328

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).