About 1-[5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-7-yl]ethanone
1-[5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-7-yl]ethanone (PubChem CID 44550851) has the molecular formula C28H29ClN4O3
and a molecular weight of 505.02 g/mol. Its IUPAC name is 1-[5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-7-yl]ethanone.
Molecular Properties
| Compound Name | 1-[5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-7-yl]ethanone |
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| PubChem CID | 44550851 |
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| Molecular Formula | C28H29ClN4O3 |
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| Molecular Weight | 505.02 g/mol |
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| Exact Mass | 504.19 |
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| IUPAC Name | 1-[5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-7-yl]ethanone |
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| SMILES | CC(=O)c1ccc2c3c(cc(N)c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)CC3CCl |
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| InChI | InChI=1S/C28H29ClN4O3/c1-16(34)17-4-6-21-22(11-17)23(30)13-26-27(21)19(14-29)15-33(26)28(35)25-12-18-10-20(5-7-24(18)31-25)36-9-8-32(2)3/h4-7,10-13,19,31H,8-9,14-15,30H2,1-3H3 |
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| InChIKey | OCWVMULXKFFKLQ-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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| TPSA | 91.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 505.02 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-7-yl]ethanone?
The IUPAC name of 1-[5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-7-yl]ethanone (CID 44550851) is 1-[5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-7-yl]ethanone.
What is the SMILES notation for 1-[5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-7-yl]ethanone?
The canonical SMILES for 1-[5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-7-yl]ethanone is CC(=O)c1ccc2c3c(cc(N)c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)CC3CCl.
What is the InChIKey of 1-[5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-7-yl]ethanone?
The InChIKey is OCWVMULXKFFKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3/c1-16(34)17-4-6-21-22(11-17)23(30)13-26-27(21)19(14-29)15-33(26)28(35)25-12-18-10-20(5-7-24(18)31-25)36-9-8-32(2)3/h4-7,10-13,19,31H,8-9,14-15,30H2,1-3H3.
What are the key properties of 1-[5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-7-yl]ethanone?
1-[5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-7-yl]ethanone has a molecular weight of 505.02 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-7-yl]ethanone is sourced from PubChem (CID 44550851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).