About [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone
[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone (PubChem CID 16720285) has the molecular formula C29H30ClN3O4
and a molecular weight of 520.03 g/mol. Its IUPAC name is [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone.
Molecular Properties
| Compound Name | [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone |
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| PubChem CID | 16720285 |
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| Molecular Formula | C29H30ClN3O4 |
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| Molecular Weight | 520.03 g/mol |
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| Exact Mass | 519.19 |
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| IUPAC Name | [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone |
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| SMILES | C[C@@H](Cl)[C@@H]1CN(C(=O)c2cc3cc(OCCN4CCOCC4)ccc3[nH]2)c2cc(O)c3ccccc3c21 |
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| InChI | InChI=1S/C29H30ClN3O4/c1-18(30)23-17-33(26-16-27(34)21-4-2-3-5-22(21)28(23)26)29(35)25-15-19-14-20(6-7-24(19)31-25)37-13-10-32-8-11-36-12-9-32/h2-7,14-16,18,23,31,34H,8-13,17H2,1H3/t18-,23+/m1/s1 |
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| InChIKey | ZVGRLOPRIGDOOV-JPYJTQIMSA-N |
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| XLogP | 5.11 |
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| TPSA | 78.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.03 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Analyze [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone?
The IUPAC name of [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone (CID 16720285) is [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone.
What is the SMILES notation for [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone?
The canonical SMILES for [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone is C[C@@H](Cl)[C@@H]1CN(C(=O)c2cc3cc(OCCN4CCOCC4)ccc3[nH]2)c2cc(O)c3ccccc3c21.
What is the InChIKey of [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone?
The InChIKey is ZVGRLOPRIGDOOV-JPYJTQIMSA-N. The full InChI is InChI=1S/C29H30ClN3O4/c1-18(30)23-17-33(26-16-27(34)21-4-2-3-5-22(21)28(23)26)29(35)25-15-19-14-20(6-7-24(19)31-25)37-13-10-32-8-11-36-12-9-32/h2-7,14-16,18,23,31,34H,8-13,17H2,1H3/t18-,23+/m1/s1.
What are the key properties of [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone?
[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone has a molecular weight of 520.03 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone is sourced from PubChem (CID 16720285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).