About ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene
ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene (PubChem CID 142841851) has the molecular formula C33H47N3O3
and a molecular weight of 533.76 g/mol. Its IUPAC name is ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene.
Molecular Properties
| Compound Name | ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene |
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| PubChem CID | 142841851 |
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| Molecular Formula | C33H47N3O3 |
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| Molecular Weight | 533.76 g/mol |
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| Exact Mass | 533.36 |
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| IUPAC Name | ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene |
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| SMILES | C=CC.CC.CC/C=C(\C)C(=O)CCN1CCC2(CC1)CN(C)c1ccccc12.O=Cc1ccc(N=O)cc1 |
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| InChI | InChI=1S/C21H30N2O.C7H5NO2.C3H6.C2H6/c1-4-7-17(2)20(24)10-13-23-14-11-21(12-15-23)16-22(3)19-9-6-5-8-18(19)21;9-5-6-1-3-7(8-10)4-2-6;1-3-2;1-2/h5-9H,4,10-16H2,1-3H3;1-5H;3H,1H2,2H3;1-2H3/b17-7+;;; |
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| InChIKey | VKUZFISYWBNRSK-SLWJBZKLSA-N |
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| XLogP | 7.90 |
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| TPSA | 70.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.76 |
| LogP ≤ 5 | 7.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene?
The IUPAC name of ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene (CID 142841851) is ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene.
What is the SMILES notation for ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene?
The canonical SMILES for ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene is C=CC.CC.CC/C=C(\C)C(=O)CCN1CCC2(CC1)CN(C)c1ccccc12.O=Cc1ccc(N=O)cc1.
What is the InChIKey of ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene?
The InChIKey is VKUZFISYWBNRSK-SLWJBZKLSA-N. The full InChI is InChI=1S/C21H30N2O.C7H5NO2.C3H6.C2H6/c1-4-7-17(2)20(24)10-13-23-14-11-21(12-15-23)16-22(3)19-9-6-5-8-18(19)21;9-5-6-1-3-7(8-10)4-2-6;1-3-2;1-2/h5-9H,4,10-16H2,1-3H3;1-5H;3H,1H2,2H3;1-2H3/b17-7+;;;.
What are the key properties of ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene?
ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene has a molecular weight of 533.76 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene is sourced from PubChem (CID 142841851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).