About (3S)-3-[4-[[4-[(1-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
(3S)-3-[4-[[4-[(1-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 162676881) has the molecular formula C35H40N2O3
and a molecular weight of 536.72 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[(1-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
Molecular Properties
| Compound Name | (3S)-3-[4-[[4-[(1-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid |
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| PubChem CID | 162676881 |
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| Molecular Formula | C35H40N2O3 |
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| Molecular Weight | 536.72 g/mol |
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| Exact Mass | 536.30 |
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| IUPAC Name | (3S)-3-[4-[[4-[(1-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid |
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| SMILES | CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C(C)C)c3ccccc34)cc2)cc1 |
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| InChI | InChI=1S/C35H40N2O3/c1-4-7-30(22-34(38)39)29-14-16-31(17-15-29)40-24-28-12-10-27(11-13-28)23-36-20-18-35(19-21-36)25-37(26(2)3)33-9-6-5-8-32(33)35/h5-6,8-17,26,30H,18-25H2,1-3H3,(H,38,39)/t30-/m0/s1 |
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| InChIKey | DQWYVKIYWPYHFR-PMERELPUSA-N |
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| XLogP | 6.61 |
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| TPSA | 53.01 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.72 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[4-[[4-[(1-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[4-[(1-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 162676881) is (3S)-3-[4-[[4-[(1-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-[(1-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[4-[(1-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C(C)C)c3ccccc34)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-[(1-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is DQWYVKIYWPYHFR-PMERELPUSA-N. The full InChI is InChI=1S/C35H40N2O3/c1-4-7-30(22-34(38)39)29-14-16-31(17-15-29)40-24-28-12-10-27(11-13-28)23-36-20-18-35(19-21-36)25-37(26(2)3)33-9-6-5-8-32(33)35/h5-6,8-17,26,30H,18-25H2,1-3H3,(H,38,39)/t30-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-[(1-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[4-[(1-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 536.72 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-[(1-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 162676881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).