About methyl 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxylate
methyl 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxylate (PubChem CID 44550852) has the molecular formula C28H29ClN4O4
and a molecular weight of 521.02 g/mol. Its IUPAC name is methyl 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxylate.
Molecular Properties
| Compound Name | methyl 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxylate |
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| PubChem CID | 44550852 |
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| Molecular Formula | C28H29ClN4O4 |
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| Molecular Weight | 521.02 g/mol |
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| Exact Mass | 520.19 |
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| IUPAC Name | methyl 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxylate |
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| SMILES | COC(=O)c1ccc2c3c(cc(N)c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)CC3CCl |
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| InChI | InChI=1S/C28H29ClN4O4/c1-32(2)8-9-37-19-5-7-23-17(10-19)12-24(31-23)27(34)33-15-18(14-29)26-20-6-4-16(28(35)36-3)11-21(20)22(30)13-25(26)33/h4-7,10-13,18,31H,8-9,14-15,30H2,1-3H3 |
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| InChIKey | FYEOKJDNSRSHEU-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 100.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.02 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 methyl 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxylate?
The IUPAC name of methyl 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxylate (CID 44550852) is methyl 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxylate?
The canonical SMILES for methyl 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxylate is COC(=O)c1ccc2c3c(cc(N)c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)CC3CCl.
What is the InChIKey of methyl 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxylate?
The InChIKey is FYEOKJDNSRSHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4/c1-32(2)8-9-37-19-5-7-23-17(10-19)12-24(31-23)27(34)33-15-18(14-29)26-20-6-4-16(28(35)36-3)11-21(20)22(30)13-25(26)33/h4-7,10-13,18,31H,8-9,14-15,30H2,1-3H3.
What are the key properties of methyl 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxylate?
methyl 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxylate has a molecular weight of 521.02 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxylate is sourced from PubChem (CID 44550852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).