About N-[2-[4-[[8-chloro-3-methyl-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine
N-[2-[4-[[8-chloro-3-methyl-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine (PubChem CID 155589991) has the molecular formula C29H29ClF2N4
and a molecular weight of 507.03 g/mol. Its IUPAC name is N-[2-[4-[[8-chloro-3-methyl-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine.
Molecular Properties
| Compound Name | N-[2-[4-[[8-chloro-3-methyl-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine |
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| PubChem CID | 155589991 |
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| Molecular Formula | C29H29ClF2N4 |
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| Molecular Weight | 507.03 g/mol |
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| Exact Mass | 506.20 |
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| IUPAC Name | N-[2-[4-[[8-chloro-3-methyl-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine |
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| SMILES | Cc1ccccc1-c1c(Cl)c2c3cnn(C)c3ccc2n1Cc1ccc(CCNCCCF)cc1F |
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| InChI | InChI=1S/C29H29ClF2N4/c1-19-6-3-4-7-22(19)29-28(30)27-23-17-34-35(2)25(23)10-11-26(27)36(29)18-21-9-8-20(16-24(21)32)12-15-33-14-5-13-31/h3-4,6-11,16-17,33H,5,12-15,18H2,1-2H3 |
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| InChIKey | HNCDCMOSHSAXBF-UHFFFAOYSA-N |
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| XLogP | 6.84 |
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| TPSA | 34.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.03 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze N-[2-[4-[[8-chloro-3-methyl-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[2-[4-[[8-chloro-3-methyl-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[2-[4-[[8-chloro-3-methyl-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine (CID 155589991) is N-[2-[4-[[8-chloro-3-methyl-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[2-[4-[[8-chloro-3-methyl-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[2-[4-[[8-chloro-3-methyl-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine is Cc1ccccc1-c1c(Cl)c2c3cnn(C)c3ccc2n1Cc1ccc(CCNCCCF)cc1F.
What is the InChIKey of N-[2-[4-[[8-chloro-3-methyl-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine?
The InChIKey is HNCDCMOSHSAXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N4/c1-19-6-3-4-7-22(19)29-28(30)27-23-17-34-35(2)25(23)10-11-26(27)36(29)18-21-9-8-20(16-24(21)32)12-15-33-14-5-13-31/h3-4,6-11,16-17,33H,5,12-15,18H2,1-2H3.
What are the key properties of N-[2-[4-[[8-chloro-3-methyl-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine?
N-[2-[4-[[8-chloro-3-methyl-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine has a molecular weight of 507.03 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[8-chloro-3-methyl-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 155589991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).