2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide

C28H35N3O2S — CID 93153288

IUPAC2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3ccccc3SC[C@H]3CCCN4CCCC[C@H]34)c2c1
InChIInChI=1S/C28H35N3O2S/c1-33-22-11-12-25-24(17-22)20(18-30-25)13-14-29-28(32)23-8-2-3-10-27(23)34-19-21-7-6-16-31-15-5-4-9-26(21)31/h2-3,8,10-12,17-18,21,26,30H,4-7,9,13-16,19H2,1H3,(H,29,32)/t21-,26-/m1/s1
InChIKeyGJAYETZNERUDBM-QFQXNSOFSA-N
MW477.67 g/mol
LogP5.51
Rot. Bonds8

About 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide

2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide (PubChem CID 93153288) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
PubChem CID93153288
Molecular FormulaC28H35N3O2S
Molecular Weight477.67 g/mol
Exact Mass477.24
IUPAC Name2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3ccccc3SC[C@H]3CCCN4CCCC[C@H]34)c2c1
InChIInChI=1S/C28H35N3O2S/c1-33-22-11-12-25-24(17-22)20(18-30-25)13-14-29-28(32)23-8-2-3-10-27(23)34-19-21-7-6-16-31-15-5-4-9-26(21)31/h2-3,8,10-12,17-18,21,26,30H,4-7,9,13-16,19H2,1H3,(H,29,32)/t21-,26-/m1/s1
InChIKeyGJAYETZNERUDBM-QFQXNSOFSA-N
XLogP5.51
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

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2-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
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3-cyclopentyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
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CID 110201072
[4-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl] acetate
CID 2987344
[3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate
CID 172737766
2,4-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzamide
CID 17271778
3,4-dimethoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
CID 2988177
N-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 4780392
N-[4-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]phenyl]cyclopropanecarboxamide
CID 71926324
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide
CID 125387938

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide?
The IUPAC name of 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide (CID 93153288) is 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide.
What is the SMILES notation for 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide?
The canonical SMILES for 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide is COc1ccc2[nH]cc(CCNC(=O)c3ccccc3SC[C@H]3CCCN4CCCC[C@H]34)c2c1.
What is the InChIKey of 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide?
The InChIKey is GJAYETZNERUDBM-QFQXNSOFSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-33-22-11-12-25-24(17-22)20(18-30-25)13-14-29-28(32)23-8-2-3-10-27(23)34-19-21-7-6-16-31-15-5-4-9-26(21)31/h2-3,8,10-12,17-18,21,26,30H,4-7,9,13-16,19H2,1H3,(H,29,32)/t21-,26-/m1/s1.
What are the key properties of 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide?
2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide has a molecular weight of 477.67 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide is sourced from PubChem (CID 93153288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).